5-[[[(2S)-2-azanyl-3-thiophen-2-yl-propanoyl]amino]methyl]-2-[[2-[(2-carboxyphenyl)amino]-5-(trifluoromethyl)phenyl]amino]benzoic acid hydrochloride

Systemtic Name: 5-[[[(2S)-2-azanyl-3-thiophen-2-yl-propanoyl]amino]methyl]-2-[[2-[(2-carboxyphenyl)amino]-5-(trifluoromethyl)phenyl]amino]benzoic acid hydrochloride Openeye Name: 5-[[[(2S)-2-amino-3-(2-thienyl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid hydrochloride CAS Name: 5-[[[(2S)-2-amino-1-oxo-3-thiophen-2-ylpropyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid hydrochloride IUPAC Name: 5-[[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid hydrochloride Traditional Name: 5-[[[(2S)-2-amino-3-(2-thienyl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid hydrochloride Formula: C29H26ClF3N4O5S MolecularWeight: 635.05375

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)NC2=C(C=C(C=C2)C(F)(F)F)NC3=C(C=C(C=C3)CNC(=O)C(CC4=CC=CS4)N)C(=O)O.Cl

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=C(C=C(C=C2)C(F)(F)F)NC3=C(C=C(C=C3)CNC(=O)[C@H](CC4=CC=CS4)N)C(=O)O.Cl

InChI

InChI=1S/C29H25F3N4O5S.ClH/c30-29(31,32)17-8-10-24(35-22-6-2-1-5-19(22)27(38)39)25(13-17)36-23-9-7-16(12-20(23)28(40)41)15-34-26(37)21(33)14-18-4-3-11-42-18;/h1-13,21,35-36H,14-15,33H2,(H,34,37)(H,38,39)(H,40,41);1H/t21-;/m0./s1