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M  END
> <PUBCHEM_COMPOUND_CID>
131709229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
8760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
55

> <PUBCHEM_CACTVS_HBOND_DONOR>
54

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
132

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/AAAHgAQCAAADTzhngY/3vbJkgCoAzX3fACCgC2xMqAJ2aG+fJiKfv7C2bOUcAhu9hPY2Ce/3+KOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5-[[(5S)-5-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-(carboxymethylcarbamoyl)-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-6-oxo-hexyl]amino]-2-(hexadecanoylamino)-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-[[(5S)-5-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-5-oxo-2-(1-oxohexadecylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5-[[(5<I>S</I>)-5-[[(2<I>R</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-5-amino-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[2-[[(2<I>S</I>)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-5-[[(5S)-5-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-[[(5S)-5-[[(2R)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-oxidanylidene-hexyl]amino]-2-(hexadecanoylamino)-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5-[[(5S)-5-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-(carboxymethylcarbamoyl)-4-guanidino-butyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]amino]-6-keto-hexyl]amino]-5-keto-2-palmitamido-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,138+,139+,140+,141+,142+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSDQQAXHVYUZIW-QFQIIJLQSA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
3749.9498161

> <PUBCHEM_MOLECULAR_FORMULA>
C172H265N43O51

> <PUBCHEM_MOLECULAR_WEIGHT>
3751

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC6=CN=CN6)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
1510

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3748.9464612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
266

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
31

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
113  129  8
113  134  8
129  135  8
129  144  8
135  150  8
144  154  8
146  159  8
146  160  8
150  157  8
154  157  8
159  171  8
160  172  8
171  177  8
172  177  8
197  211  8
197  212  8
211  223  8
212  224  8
223  225  8
224  225  8
243  245  8
243  246  8
245  249  8
246  250  8
249  252  8
250  252  8
264  265  8
233  38  6
244  44  5
95  52  6
98  53  5
100  54  6
102  55  6
112  56  6
118  57  6
121  58  6
59  134  8
59  135  8
138  60  5
143  62  5
164  64  6
178  66  6
168  67  5
170  68  6
185  69  5
183  70  6
193  73  5
199  76  6
202  77  5
201  78  6
207  80  5
220  81  5
228  82  5
232  83  6
235  87  5
241  88  5
253  90  5
258  91  5
261  92  6
93  264  8
93  266  8
94  265  8
94  266  8
99  111  5

$$$$
