methyl 4-[[(2S,4R)-2-(cyclopropylcarbamoyl)-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(2S,4R)-2-(cyclopropylcarbamoyl)-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(2S,4R)-2-(cyclopropylcarbamoyl)-4-(2-pyridylsulfanyl)pyrrolidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(2S,4R)-2-[(cyclopropylamino)-oxomethyl]-4-(2-pyridinylthio)-1-pyrrolidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2S,4R)-2-(cyclopropylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(2S,4R)-2-(cyclopropylcarbamoyl)-4-(2-pyridylthio)pyrrolidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H26N3O3S+ MolecularWeight: 412.52514

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CC(CC2C(=O)NC3CC3)SC4=CC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2C[C@@H](C[C@H]2C(=O)NC3CC3)SC4=CC=CC=N4

InChI

InChI=1S/C22H25N3O3S/c1-28-22(27)16-7-5-15(6-8-16)13-25-14-18(29-20-4-2-3-11-23-20)12-19(25)21(26)24-17-9-10-17/h2-8,11,17-19H,9-10,12-14H2,1H3,(H,24,26)/p+1/t18-,19+/m1/s1