
 CHEMBL338768

 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL338768

>  <PubChem CID>
44349173

>  <Formula>
C32H35ClN4O4S

>  <Molecular Weight>
607.166000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)C6=CC=CC=C61

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C32H35ClN4O4S/c1-42(40,41)37-21-32(26-8-4-5-9-29(26)37)14-16-36(17-15-32)31(39)28(18-22-10-12-25(33)13-11-22)35-30(38)27-19-23-6-2-3-7-24(23)20-34-27/h2-13,27-28,34H,14-21H2,1H3,(H,35,38)/t27-,28-/m1/s1

>  <InChI Key>
AYRYPORYMTYECQ-VSGBNLITSA-N

