
 CHEMBL1083849

 92 97  0  0  0  0  0  0  0  0999 V2000
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    1.1686   10.3696    1.8380 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083849

>  <PubChem CID>
46236387

>  <Formula>
C36H48N4O3S

>  <Molecular Weight>
616.865000

>  <IUPAC Name>
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)(C(=O)NC(CCCN2CCN(CC2)CC3CCOCC3)CC4=CC=CC=C4)NC(=O)C5=CC6=CC=CC=C6S5

>  <Isomeric SMILES>
C1CCC(C1)(C(=O)N[C@@H](CCCN2CCN(CC2)CC3CCOCC3)CC4=CC=CC=C4)NC(=O)C5=CC6=CC=CC=C6S5

>  <InChI Std. ID>
InChI=1S/C36H48N4O3S/c41-34(33-26-30-11-4-5-13-32(30)44-33)38-36(16-6-7-17-36)35(42)37-31(25-28-9-2-1-3-10-28)12-8-18-39-19-21-40(22-20-39)27-29-14-23-43-24-15-29/h1-5,9-11,13,26,29,31H,6-8,12,14-25,27H2,(H,37,42)(H,38,41)/t31-/m0/s1

>  <InChI Key>
IFLAJVCAIZJOPG-HKBQPEDESA-N

