2-[[4-[[(3-cyclohexyl-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl)-methyl-amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfonyl-butanoic acid

Systemtic Name: 2-[[4-[[(3-cyclohexyl-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl)-methyl-amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfonyl-butanoic acid Openeye Name: 2-[[4-[[[1-(cyclohexylmethyl)-2-oxo-2-(1-piperidyl)ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfonyl-butanoic acid CAS Name: 2-[[[4-[[[3-cyclohexyl-1-oxo-1-(1-piperidinyl)propan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-methylsulfonylbutanoic acid IUPAC Name: 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid Traditional Name: 2-[[4-[[[1-(cyclohexylmethyl)-2-keto-2-piperidino-ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-mesyl-butyric acid Formula: C35H49N3O6S MolecularWeight: 639.84506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)C(CC3CCCCC3)C(=O)N4CCCCC4)C(=O)NC(CCS(=O)(=O)C)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)C(CC3CCCCC3)C(=O)N4CCCCC4)C(=O)NC(CCS(=O)(=O)C)C(=O)O

InChI

InChI=1S/C35H49N3O6S/c1-25-12-8-9-15-28(25)30-22-27(16-17-29(30)33(39)36-31(35(41)42)18-21-45(3,43)44)24-37(2)32(23-26-13-6-4-7-14-26)34(40)38-19-10-5-11-20-38/h8-9,12,15-17,22,26,31-32H,4-7,10-11,13-14,18-21,23-24H2,1-3H3,(H,36,39)(H,41,42)