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

Systemtic Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanyl-propan-2-yl]-methyl-amino]methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[4-[[[(1S)-1-(cyclohexylmethyl)-2-(o-tolylsulfanyl)ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[4-[[[(2S)-1-cyclohexyl-3-[(2-methylphenyl)thio]propan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[4-[[[(1S)-1-(cyclohexylmethyl)-2-(o-tolylthio)ethyl]-methyl-amino]methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C37H48N2O3S2 MolecularWeight: 632.91862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)C(CC3CCCCC3)CSC4=CC=CC=C4C)C(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(C)[C@@H](CC3CCCCC3)CSC4=CC=CC=C4C)C(=O)N[C@@H](CCSC)C(=O)O

InChI

InChI=1S/C37H48N2O3S2/c1-26-12-8-10-16-31(26)33-23-29(18-19-32(33)36(40)38-34(37(41)42)20-21-43-4)24-39(3)30(22-28-14-6-5-7-15-28)25-44-35-17-11-9-13-27(35)2/h8-13,16-19,23,28,30,34H,5-7,14-15,20-22,24-25H2,1-4H3,(H,38,40)(H,41,42)/t30-,34-/m0/s1