3-[[4-[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(4-cyclohexylcyclohexyl)-[[(3-methylsulfonylanilino)-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[(4-cyclohexylcyclohexyl)-[(3-mesylphenyl)carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C31H41N3O6S MolecularWeight: 583.73874

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)NC(C2CCC(CC2)C3CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)NC(C2CCC(CC2)C3CCCCC3)C4=CC=C(C=C4)C(=O)NCCC(=O)O

InChI

InChI=1S/C31H41N3O6S/c1-41(39,40)27-9-5-8-26(20-27)33-31(38)34-29(23-12-10-22(11-13-23)21-6-3-2-4-7-21)24-14-16-25(17-15-24)30(37)32-19-18-28(35)36/h5,8-9,14-17,20-23,29H,2-4,6-7,10-13,18-19H2,1H3,(H,32,37)(H,35,36)(H2,33,34,38)