146673109
  -OEChem-07152006082D

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M  END
> <PUBCHEM_COMPOUND_CID>
146673109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGABVAAAHgAQCAAADajhmAYwyIPABgCIAiVSWACCAAAhAgAIiIGIbIkIdjLAkbGccAhk1gHI2AeY2POOiAAAAAAQAAAQAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-fluoren-9-ylmethyl N-[(1S)-1-benzyl-2-[N-[(1S)-1-carbamoyl-5-(tritylamino)pentyl]-4-(hydroxymethyl)anilino]-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[N-[(2S)-1-amino-1-oxo-6-[(triphenylmethyl)amino]hexan-2-yl]-4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamic acid 9H-fluoren-9-ylmethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
9<I>H</I>-fluoren-9-ylmethyl <I>N</I>-[(2<I>S</I>)-1-[<I>N</I>-[(2<I>S</I>)-1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(2S)-1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-6-[(triphenylmethyl)amino]hexan-2-yl]-[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-benzyl-2-(N-[(1S)-1-carbamoyl-5-(tritylamino)pentyl]-4-methylol-anilino)-2-keto-ethyl]carbamic acid 9H-fluoren-9-ylmethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H54N4O5/c57-53(62)52(31-17-18-36-58-56(42-21-7-2-8-22-42,43-23-9-3-10-24-43)44-25-11-4-12-26-44)60(45-34-32-41(38-61)33-35-45)54(63)51(37-40-19-5-1-6-20-40)59-55(64)65-39-50-48-29-15-13-27-46(48)47-28-14-16-30-49(47)50/h1-16,19-30,32-35,50-52,58,61H,17-18,31,36-39H2,(H2,57,62)(H,59,64)/t51-,52-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYQHCELGLDFYGB-XWQGWOARSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
862.409421

> <PUBCHEM_MOLECULAR_FORMULA>
C56H54N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
863

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)N(C2=CC=C(C=C2)CO)C(CCCCNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N(C2=CC=C(C=C2)CO)[C@@H](CCCCNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
862.409421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
17  19  8
17  27  8
18  20  8
18  28  8
19  30  8
20  31  8
22  34  8
22  37  8
23  35  8
23  38  8
24  36  8
24  39  8
27  40  8
28  41  8
30  42  8
31  43  8
32  46  8
32  47  8
34  48  8
35  49  8
36  50  8
37  51  8
38  52  8
39  53  8
40  42  8
41  43  8
45  60  8
45  61  8
46  57  8
47  58  8
48  54  8
49  55  8
50  56  8
51  54  8
52  55  8
53  56  8
57  59  8
58  59  8
60  63  8
61  64  8
63  65  8
64  65  8
15  7  6
25  8  6

$$$$
