
 BDBM50043141

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M  END

>  <Chemical Name>
BDBM50043141

>  <PubChem CID>
91929301

>  <Formula>
C29H40N8O4S

>  <Molecular Weight>
596.751000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)N3C(=C(NC3=O)CNC4=NNC(=N4)N)O)CS(=O)(=O)N5CCC6(CCC7=CC=CC=C76)CC5)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@H](C2)N3C(=C(NC3=O)CNC4=NNC(=N4)N)O)CS(=O)(=O)N5CCC6(CCC7=CC=CC=C76)CC5)C

>  <InChI Std. ID>
InChI=1S/C29H40N8O4S/c1-27(2)19-8-10-29(27,22(15-19)37-23(38)21(32-26(37)39)16-31-25-33-24(30)34-35-25)17-42(40,41)36-13-11-28(12-14-36)9-7-18-5-3-4-6-20(18)28/h3-6,19,22,38H,7-17H2,1-2H3,(H,32,39)(H4,30,31,33,34,35)/t19-,22+,29-/m1/s1

>  <InChI Key>
DDVCFWNXFORQCF-GUDDLILSSA-N

