3-[[4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(4-tert-butylcyclohexyl)-[[oxo-[3-(trifluoromethylthio)anilino]methyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylthio)phenyl]carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C29H36F3N3O4S MolecularWeight: 579.67405

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC(CC1)C(C2=CC=C(C=C2)C(=O)NCCC(=O)O)NC(=O)NC3=CC(=CC=C3)SC(F)(F)F

Isomeric SMILES

CC(C)(C)C1CCC(CC1)C(C2=CC=C(C=C2)C(=O)NCCC(=O)O)NC(=O)NC3=CC(=CC=C3)SC(F)(F)F

InChI

InChI=1S/C29H36F3N3O4S/c1-28(2,3)21-13-11-19(12-14-21)25(18-7-9-20(10-8-18)26(38)33-16-15-24(36)37)35-27(39)34-22-5-4-6-23(17-22)40-29(30,31)32/h4-10,17,19,21,25H,11-16H2,1-3H3,(H,33,38)(H,36,37)(H2,34,35,39)