
 CHEMBL3144494

 72 75  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3144494

>  <PubChem CID>
90663961

>  <Formula>
C31H33ClN4O3

>  <Molecular Weight>
545.080000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[3-(4-chlorophenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C31H33ClN4O3/c1-21(35-29(37)16-13-23-11-14-25(32)15-12-23)30(38)36-28(19-24-20-34-27-10-6-5-9-26(24)27)31(39)33-18-17-22-7-3-2-4-8-22/h2-12,14-15,20-21,28,34H,13,16-19H2,1H3,(H,33,39)(H,35,37)(H,36,38)/t21-,28-/m0/s1

>  <InChI Key>
DHNVWAPQMTWJBU-KMRXNPHXSA-N

