2-[[4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-ethylsulfanyl-methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[4-[(1-cyclohexylpropan-2-ylamino)-(ethylthio)methyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanylmethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-(ethylthio)methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C31H44N2O3S2 MolecularWeight: 556.82266

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(C1=CC(=C(C=C1)C(=O)NC(CCSC)C(=O)O)C2=CC=CC=C2C)NC(C)CC3CCCCC3

Isomeric SMILES

CCSC(C1=CC(=C(C=C1)C(=O)NC(CCSC)C(=O)O)C2=CC=CC=C2C)NC(C)CC3CCCCC3

InChI

InChI=1S/C31H44N2O3S2/c1-5-38-30(32-22(3)19-23-12-7-6-8-13-23)24-15-16-26(27(20-24)25-14-10-9-11-21(25)2)29(34)33-28(31(35)36)17-18-37-4/h9-11,14-16,20,22-23,28,30,32H,5-8,12-13,17-19H2,1-4H3,(H,33,34)(H,35,36)