14430292
  -OEChem-04292400122D

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M  END
> <PUBCHEM_COMPOUND_CID>
14430292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1850

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFiwAwYAAAAAAAAFgB/gAAHgAQCAAADSjhngY/yPPNkgCoAzX3XACCgCAxAiAI2aG4ZJiKcPbAkbGUYAhutwLYyCec2/KOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-1-oxo-2-[[oxo-[1-[oxo-(5-oxo-2-pyrrolidinyl)methyl]-2-pyrrolidinyl]methyl]amino]propyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-(hydroxymethyl)-2-[[3-(1<I>H</I>-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.0<SUP>17,22</SUP>]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxidanylidenepyrrolidin-2-yl)carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3,6,9,12-tetrakis(oxidanylidene)-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-(1H-indol-3-yl)-2-[(1-pyroglutamoylprolyl)amino]propanoyl]amino]-5-isopropyl-3,6,9,12-tetraketo-11-methylol-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)

> <PUBCHEM_IUPAC_INCHIKEY>
BWRVBFMWWHWLBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
896.38170251

> <PUBCHEM_MOLECULAR_FORMULA>
C44H52N10O11

> <PUBCHEM_MOLECULAR_WEIGHT>
896.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
302

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
896.38170251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
15  37  8
15  40  8
35  16  3
18  45  8
18  48  8
22  28  3
26  27  3
31  33  3
36  42  8
36  45  8
37  39  8
37  49  8
38  39  8
38  40  8
39  50  8
42  48  8
42  51  8
44  46  3
47  58  3
48  57  8
49  53  8
50  54  8
51  59  8
53  54  8
57  60  8
59  60  8
62  65  3

$$$$
