[4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-butylphenyl)amino]-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride

Systemtic Name: [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-[(4-butylphenyl)amino]-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride Openeye Name: [4-[[(1S)-1-[[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]methyl]-2-(4-butylanilino)-2-oxo-ethyl]carbamoyl]cyclohexyl]methylammonium chloride CAS Name: [4-[[[(2S)-3-[4-[(2-bromophenyl)methoxy-oxomethoxy]phenyl]-1-(4-butylanilino)-1-oxopropan-2-yl]amino]-oxomethyl]cyclohexyl]methylammonium chloride IUPAC Name: [4-[[(2S)-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]-1-(4-butylanilino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylazanium chloride Traditional Name: [4-[[(1S)-1-[4-(2-bromobenzyl)oxycarbonyloxybenzyl]-2-(4-butylanilino)-2-keto-ethyl]carbamoyl]cyclohexyl]methylammonium chloride Formula: C35H43BrClN3O5 MolecularWeight: 701.09002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)C(CC2=CC=C(C=C2)OC(=O)OCC3=CC=CC=C3Br)NC(=O)C4CCC(CC4)C[NH3+].[Cl-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC=C(C=C2)OC(=O)OCC3=CC=CC=C3Br)NC(=O)C4CCC(CC4)C[NH3+].[Cl-]

InChI

InChI=1S/C35H42BrN3O5.ClH/c1-2-3-6-24-11-17-29(18-12-24)38-34(41)32(39-33(40)27-15-9-26(22-37)10-16-27)21-25-13-19-30(20-14-25)44-35(42)43-23-28-7-4-5-8-31(28)36;/h4-5,7-8,11-14,17-20,26-27,32H,2-3,6,9-10,15-16,21-23,37H2,1H3,(H,38,41)(H,39,40);1H/t26?,27?,32-;/m0./s1