3-[[4-[[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl-(4-cyclohexylphenyl)amino]methyl]phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-[[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl-(4-cyclohexylphenyl)amino]methyl]phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[4-[[N-[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexyl-anilino]methyl]benzoyl]amino]propanoic acid CAS Name: 3-[[[4-[(N-[[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-oxomethyl]-4-cyclohexylanilino)methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-[[N-[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid Traditional Name: 3-[[4-[[N-[[7-cyano-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexyl-anilino]methyl]benzoyl]amino]propionic acid Formula: C33H30F3N5O4S MolecularWeight: 649.68261

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=C(S4)C(=CC(=C5)C(F)(F)F)C#N

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)NC4=NC5=C(S4)C(=CC(=C5)C(F)(F)F)C#N

InChI

InChI=1S/C33H30F3N5O4S/c34-33(35,36)25-16-24(18-37)29-27(17-25)39-31(46-29)40-32(45)41(26-12-10-22(11-13-26)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)30(44)38-15-14-28(42)43/h6-13,16-17,21H,1-5,14-15,19H2,(H,38,44)(H,42,43)(H,39,40,45)