
 CHEMBL355608

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL355608

>  <PubChem CID>
44382088

>  <Formula>
C36H41N5O5

>  <Molecular Weight>
623.754000

>  <IUPAC Name>
benzyl N-[(2S)-1-[[(2S)-1-[(3R)-3-benzyl-5-oxopiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(NC(=O)C1)CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1C[C@H](NC(=O)C1)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H41N5O5/c1-24(2)17-32(35(44)41-21-28(38-33(42)22-41)18-25-11-5-3-6-12-25)39-34(43)31(19-27-20-37-30-16-10-9-15-29(27)30)40-36(45)46-23-26-13-7-4-8-14-26/h3-16,20,24,28,31-32,37H,17-19,21-23H2,1-2H3,(H,38,42)(H,39,43)(H,40,45)/t28-,31+,32+/m1/s1

>  <InChI Key>
BAERKTIXPZLGLW-DPFTZIENSA-N

