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

Systemtic Name: methyl 4-[[(2S,4R)-2-(propan-2-ylcarbamoyl)-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(2S,4R)-2-(isopropylcarbamoyl)-4-(2-pyridylsulfanyl)pyrrolidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(2S,4R)-2-[oxo-(propan-2-ylamino)methyl]-4-(2-pyridinylthio)-1-pyrrolidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2S,4R)-2-(propan-2-ylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(2S,4R)-2-(isopropylcarbamoyl)-4-(2-pyridylthio)pyrrolidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C1CC(C[NH+]1CC2=CC=C(C=C2)C(=O)OC)SC3=CC=CC=N3

Isomeric SMILES

CC(C)NC(=O)[C@@H]1C[C@H](C[NH+]1CC2=CC=C(C=C2)C(=O)OC)SC3=CC=CC=N3

InChI

InChI=1S/C22H27N3O3S/c1-15(2)24-21(26)19-12-18(29-20-6-4-5-11-23-20)14-25(19)13-16-7-9-17(10-8-16)22(27)28-3/h4-11,15,18-19H,12-14H2,1-3H3,(H,24,26)/p+1/t18-,19+/m1/s1