methyl (2S,4R)-4-[(2-cyclopropylquinolin-4-yl)carbonylamino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4R)-4-[(2-cyclopropylquinolin-4-yl)carbonylamino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4R)-4-[[(2-cyclopropyl-4-quinolinyl)-oxomethyl]amino]-1-[[4-(methylthio)phenyl]methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4R)-4-[(2-cyclopropylquinoline-4-carbonyl)amino]-1-[4-(methylthio)benzyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C27H30N3O3S+ MolecularWeight: 476.6104

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1CC2=CC=C(C=C2)SC)NC(=O)C3=CC(=NC4=CC=CC=C43)C5CC5

Isomeric SMILES

COC(=O)[C@@H]1C[C@H](C[NH+]1CC2=CC=C(C=C2)SC)NC(=O)C3=CC(=NC4=CC=CC=C43)C5CC5

InChI

InChI=1S/C27H29N3O3S/c1-33-27(32)25-13-19(16-30(25)15-17-7-11-20(34-2)12-8-17)28-26(31)22-14-24(18-9-10-18)29-23-6-4-3-5-21(22)23/h3-8,11-12,14,18-19,25H,9-10,13,15-16H2,1-2H3,(H,28,31)/p+1/t19-,25+/m1/s1