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

Systemtic Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonyl-propan-2-yl]amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[4-[[[(1S)-1-(cyclohexylmethyl)-2-ethylsulfonyl-ethyl]amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[4-[[[(1S)-1-(cyclohexylmethyl)-2-esyl-ethyl]amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C31H44N2O5S2 MolecularWeight: 588.82146

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)CC(CC1CCCCC1)NCC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)O)C3=CC=CC=C3C

Isomeric SMILES

CCS(=O)(=O)C[C@H](CC1CCCCC1)NCC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)O)C3=CC=CC=C3C

InChI

InChI=1S/C31H44N2O5S2/c1-4-40(37,38)21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-39-3/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1