
 CHEMBL157858

 91 94  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL157858

>  <PubChem CID>
44370713

>  <Formula>
C37H43N5O6

>  <Molecular Weight>
653.780000

>  <IUPAC Name>
2-acetamido-N-[(2R)-3-(1-acetylindol-2-yl)-1-[[1-[methyl(1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxybutanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC4=CC=CC=C4N3C(=O)C)NC(=O)C(C(C)O)NC(=O)C

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC4=CC=CC=C4N3C(=O)C)NC(=O)C(C(C)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C37H43N5O6/c1-23(28-16-10-7-11-17-28)41(5)37(48)32(20-27-14-8-6-9-15-27)40-35(46)31(39-36(47)34(24(2)43)38-25(3)44)22-30-21-29-18-12-13-19-33(29)42(30)26(4)45/h6-19,21,23-24,31-32,34,43H,20,22H2,1-5H3,(H,38,44)(H,39,47)(H,40,46)/t23?,24?,31-,32?,34?/m1/s1

>  <InChI Key>
CIZNXIPAQXGUOX-PERDHIHHSA-N

