
 CHEMBL242626

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL242626

>  <PubChem CID>
10122346

>  <Formula>
C36H40N6O4S

>  <Molecular Weight>
652.814000

>  <IUPAC Name>
N-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(C1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCCC(=O)N3CCN(CC3)C4=CC=CC=N4)NC(=O)C5=CC6=CC=CC=C6S5

>  <Isomeric SMILES>
C1CCC(C1)(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCC(=O)N3CCN(CC3)C4=CC=CC=N4)NC(=O)C5=CC6=CC=CC=C6S5

>  <InChI Std. ID>
InChI=1S/C36H40N6O4S/c43-32(42-22-20-41(21-23-42)31-14-6-9-18-37-31)15-19-38-33(44)28(24-26-10-2-1-3-11-26)39-35(46)36(16-7-8-17-36)40-34(45)30-25-27-12-4-5-13-29(27)47-30/h1-6,9-14,18,25,28H,7-8,15-17,19-24H2,(H,38,44)(H,39,46)(H,40,45)/t28-/m1/s1

>  <InChI Key>
AEOVOIWFGWYZOP-MUUNZHRXSA-N

