2-(methylamino)-4-methylsulfanyl-2-[2-phenyl-4-[(pyridin-3-ylamino)methyl]phenyl]carbonyl-butanoic acid

Systemtic Name: 2-(methylamino)-4-methylsulfanyl-2-[2-phenyl-4-[(pyridin-3-ylamino)methyl]phenyl]carbonyl-butanoic acid Openeye Name: 2-(methylamino)-4-methylsulfanyl-2-[2-phenyl-4-[(3-pyridylamino)methyl]benzoyl]butanoic acid CAS Name: 2-(methylamino)-4-(methylthio)-2-[oxo-[2-phenyl-4-[(3-pyridinylamino)methyl]phenyl]methyl]butanoic acid IUPAC Name: 2-(methylamino)-4-methylsulfanyl-2-[2-phenyl-4-[(pyridin-3-ylamino)methyl]benzoyl]butanoic acid Traditional Name: 2-(methylamino)-4-(methylthio)-2-[2-phenyl-4-[(3-pyridylamino)methyl]benzoyl]butyric acid Formula: C25H27N3O3S MolecularWeight: 449.56518

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Descriptors Computed from Structure

Canonical SMILES:

CNC(CCSC)(C(=O)C1=C(C=C(C=C1)CNC2=CN=CC=C2)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CNC(CCSC)(C(=O)C1=C(C=C(C=C1)CNC2=CN=CC=C2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C25H27N3O3S/c1-26-25(24(30)31,12-14-32-2)23(29)21-11-10-18(16-28-20-9-6-13-27-17-20)15-22(21)19-7-4-3-5-8-19/h3-11,13,15,17,26,28H,12,14,16H2,1-2H3,(H,30,31)