(2R)-4-methylsulfanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate

Systemtic Name: (2R)-4-methylsulfanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate Openeye Name: (2R)-4-methylsulfanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate CAS Name: (2R)-4-(methylthio)-2-[[oxo-[1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-4-phenyl-4-piperidinyl]methyl]amino]butanoate IUPAC Name: (2R)-4-methylsulfanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate Traditional Name: (2R)-4-(methylthio)-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]isonipecotoyl]amino]butyrate Formula: C22H31N3O4S MolecularWeight: 433.56424

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)C1(CCN(CC1)C(=O)C2CCC[NH2+]2)C3=CC=CC=C3

Isomeric SMILES

CSCC[C@H](C(=O)[O-])NC(=O)C1(CCN(CC1)C(=O)[C@@H]2CCC[NH2+]2)C3=CC=CC=C3

InChI

InChI=1S/C22H31N3O4S/c1-30-15-9-18(20(27)28)24-21(29)22(16-6-3-2-4-7-16)10-13-25(14-11-22)19(26)17-8-5-12-23-17/h2-4,6-7,17-18,23H,5,8-15H2,1H3,(H,24,29)(H,27,28)/t17-,18+/m0/s1