
 CHEMBL353148

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

>  <Chemical Name>
CHEMBL353148

>  <PubChem CID>
44382624

>  <Formula>
C37H41N5O4

>  <Molecular Weight>
619.766000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(1H-indol-3-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <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)C=CC5=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)/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C37H41N5O4/c1-25(2)19-33(37(46)42-23-29(39-35(44)24-42)20-27-13-7-4-8-14-27)41-36(45)32(21-28-22-38-31-16-10-9-15-30(28)31)40-34(43)18-17-26-11-5-3-6-12-26/h3-18,22,25,29,32-33,38H,19-21,23-24H2,1-2H3,(H,39,44)(H,40,43)(H,41,45)/b18-17+/t29-,32-,33-/m0/s1

>  <InChI Key>
ZVRFDDIXIMHJLH-DJHGZAOCSA-N

