
 CHEMBL336082

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

>  <Chemical Name>
CHEMBL336082

>  <PubChem CID>
11764710

>  <Formula>
C33H46N6O5S

>  <Molecular Weight>
638.828000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)NC(=O)C(CCC(=O)N)NC(=O)CC3=CN=CN3)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](CCC(=O)N)NC(=O)CC3=CN=CN3)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(7-8-28(34)40)37-29(41)18-24-19-35-21-36-24/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>
AQCMDBDNERGAJQ-DMBDEIPHSA-N

