
 CHEMBL3144497

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144497

>  <PubChem CID>
90663964

>  <Formula>
C33H38N6O4

>  <Molecular Weight>
582.705000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanediamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C33H38N6O4/c34-26(19-23-11-5-2-6-12-23)31(41)38-28(15-16-30(35)40)33(43)39-29(20-24-21-37-27-14-8-7-13-25(24)27)32(42)36-18-17-22-9-3-1-4-10-22/h1-14,21,26,28-29,37H,15-20,34H2,(H2,35,40)(H,36,42)(H,38,41)(H,39,43)/t26-,28+,29+/m1/s1

>  <InChI Key>
FLGOZEKGMQXOOG-FGUUHEIUSA-N

