3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[[(4-cyclohexylcyclohexyl)-[[3-(methylthio)anilino]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfanylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[(4-cyclohexylcyclohexyl)-[[3-(methylthio)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propionic acid Formula: C31H41N3O4S MolecularWeight: 551.73994

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NCCC(=O)O)C3CCC(CC3)C4CCCCC4

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)N(CC2=CC=C(C=C2)C(=O)NCCC(=O)O)C3CCC(CC3)C4CCCCC4

InChI

InChI=1S/C31H41N3O4S/c1-39-28-9-5-8-26(20-28)33-31(38)34(27-16-14-24(15-17-27)23-6-3-2-4-7-23)21-22-10-12-25(13-11-22)30(37)32-19-18-29(35)36/h5,8-13,20,23-24,27H,2-4,6-7,14-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36)