3-[[4-[(4-cyclohexylphenyl)-[[4-fluoranyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[(4-cyclohexylphenyl)-[[4-fluoranyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[(4-cyclohexylphenyl)-[[4-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(4-cyclohexylphenyl)-[[[[4-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[(4-cyclohexylphenyl)-[[4-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[(4-cyclohexylphenyl)-[[4-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propionic acid Formula: C32H30F4N4O4S MolecularWeight: 642.663613

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)C(=O)NCCC(=O)O)NC(=O)NC4=NC5=C(C=C(C=C5S4)C(F)(F)F)F

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)C(=O)NCCC(=O)O)NC(=O)NC4=NC5=C(C=C(C=C5S4)C(F)(F)F)F

InChI

InChI=1S/C32H30F4N4O4S/c33-24-16-23(32(34,35)36)17-25-28(24)39-31(45-25)40-30(44)38-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)29(43)37-15-14-26(41)42/h6-13,16-18,27H,1-5,14-15H2,(H,37,43)(H,41,42)(H2,38,39,40,44)