
 CHEMBL128652

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL128652

>  <PubChem CID>
44352311

>  <Formula>
C33H46N6O5S

>  <Molecular Weight>
638.828000

>  <IUPAC Name>
N'-[(2R)-1-[[(1R,3S,4S)-7,7-dimethyl-4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]butanediamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)NC(=O)C(CC3=CN=CN3)NC(=O)CCC(=O)N)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@H](C2)NC(=O)[C@@H](CC3=CN=CN3)NC(=O)CCC(=O)N)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <InChI Std. ID>
InChI=1S/C33H46N6O5S/c1-31(2)23-10-12-33(31,20-45(43,44)39-15-13-32(14-16-39)11-9-22-5-3-4-6-25(22)32)27(17-23)38-30(42)26(18-24-19-35-21-36-24)37-29(41)8-7-28(34)40/h3-6,19,21,23,26-27H,7-18,20H2,1-2H3,(H2,34,40)(H,35,36)(H,37,41)(H,38,42)/t23-,26-,27+,33-/m1/s1

>  <InChI Key>
DBFLKUZWJVVUHI-KSRTZFIWSA-N

