
 CHEMBL364010

 86 90  0  0  0  0  0  0  0  0999 V2000
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    4.3011    1.7573   -6.0122 H   0  0  0  0  0
    4.2117    0.0240   -6.1159 H   0  0  0  0  0
  1  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL364010

>  <PubChem CID>
44400242

>  <Formula>
C35H40N6O5

>  <Molecular Weight>
624.742000

>  <IUPAC Name>
(1R,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C(C1)NC(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
C1C[C@H]([C@H](C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C35H40N6O5/c36-27(17-22-13-15-24(42)16-14-22)34(45)39-29-12-6-10-26(29)33(44)41-31(18-21-7-2-1-3-8-21)35(46)40-30(32(37)43)19-23-20-38-28-11-5-4-9-25(23)28/h1-5,7-9,11,13-16,20,26-27,29-31,38,42H,6,10,12,17-19,36H2,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t26-,27+,29+,30+,31+/m1/s1

>  <InChI Key>
AFQIULRPBIPLLL-ZDHFQYEKSA-N

