
 CHEMBL121960

 76 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL121960

>  <PubChem CID>
10721075

>  <Formula>
C30H38N4O3S

>  <Molecular Weight>
534.719000

>  <IUPAC Name>
(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC=CC(=O)N(C)C(CC1=CSC2=CC=CC=C21)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N

>  <Isomeric SMILES>
CC(C)(C/C=C/C(=O)N(C)[C@H](CC1=CSC2=CC=CC=C21)C(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)NC)N

>  <InChI Std. ID>
InChI=1S/C30H38N4O3S/c1-30(2,31)17-11-16-27(35)33(4)25(19-22-20-38-26-15-10-9-14-23(22)26)29(37)34(5)24(28(36)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25H,17-19,31H2,1-5H3,(H,32,36)/b16-11+/t24-,25-/m1/s1

>  <InChI Key>
FQVNNPJLRDCWIO-VUDVURFASA-N

