[(2R)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [(2R)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [(1R)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate CAS Name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Traditional Name: 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [(1R)-2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O4S MolecularWeight: 415.5059

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

C[C@H](C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H25N3O4S/c1-14(19(26)24(2)21(13-22)9-4-3-5-10-21)28-20(27)15-6-7-17-16(12-15)23-18(25)8-11-29-17/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,23,25)/t14-/m1/s1