[(2R)-3-[4-azanyl-3-chloranyl-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)-4-oxidanidyl-piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl] 4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

Systemtic Name: [(2R)-3-[4-azanyl-3-chloranyl-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)-4-oxidanidyl-piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl] 4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate Openeye Name: [(1R)-1-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-oxido-4-tetrahydropyran-4-yl-piperazin-4-ium-1-yl)-2-oxo-ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate CAS Name: 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylic acid [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-oxanyl)-4-oxido-1-piperazin-4-iumyl]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate Traditional Name: 4-(2-keto-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid [(1R)-1-[4-amino-3-chloro-5-(trifluoromethyl)benzyl]-2-keto-2-(4-oxido-4-tetrahydropyran-4-yl-piperazin-4-ium-1-yl)ethyl] ester Formula: C34H42ClF3N6O6 MolecularWeight: 723.18209

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)OC(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)N5CC[N+](CC5)(C6CCOCC6)[O-]

Isomeric SMILES

C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)O[C@H](CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)N5CC[N+](CC5)(C6CCOCC6)[O-]

InChI

InChI=1S/C34H42ClF3N6O6/c35-27-20-22(19-26(30(27)39)34(36,37)38)21-29(31(45)41-13-15-44(48,16-14-41)25-8-17-49-18-9-25)50-33(47)42-10-6-24(7-11-42)43-12-5-23-3-1-2-4-28(23)40-32(43)46/h1-4,19-20,24-25,29H,5-18,21,39H2,(H,40,46)/t29-/m1/s1