2-[[4-[[(1-cyclohexyl-3-phenoxy-propan-2-yl)-methyl-amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[4-[[(1-cyclohexyl-3-phenoxy-propan-2-yl)-methyl-amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[4-[[[1-(cyclohexylmethyl)-2-phenoxy-ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[4-[[(1-cyclohexyl-3-phenoxypropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[4-[[(1-cyclohexyl-3-phenoxypropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[4-[[[1-(cyclohexylmethyl)-2-phenoxy-ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C36H46N2O4S MolecularWeight: 602.82644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)C(CC3CCCCC3)COC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)C(CC3CCCCC3)COC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C36H46N2O4S/c1-26-12-10-11-17-31(26)33-23-28(18-19-32(33)35(39)37-34(36(40)41)20-21-43-3)24-38(2)29(22-27-13-6-4-7-14-27)25-42-30-15-8-5-9-16-30/h5,8-12,15-19,23,27,29,34H,4,6-7,13-14,20-22,24-25H2,1-3H3,(H,37,39)(H,40,41)