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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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