(2R)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate

Systemtic Name: (2R)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate Openeye Name: (2R)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate CAS Name: (2R)-3-methyl-2-[[oxo-[1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-4-phenyl-4-piperidinyl]methyl]amino]butanoate IUPAC Name: (2R)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate Traditional Name: (2R)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]isonipecotoyl]amino]butyrate Formula: C22H31N3O4 MolecularWeight: 401.49924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O4/c1-15(2)18(20(27)28)24-21(29)22(16-7-4-3-5-8-16)10-13-25(14-11-22)19(26)17-9-6-12-23-17/h3-5,7-8,15,17-18,23H,6,9-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,18+/m0/s1