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

Systemtic Name: (2S,3S)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]pentanoate Openeye Name: (2S,3S)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate CAS Name: (2S,3S)-3-methyl-2-[[oxo-[1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-4-phenyl-4-piperidinyl]methyl]amino]pentanoate IUPAC Name: (2S,3S)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate Traditional Name: (2S,3S)-3-methyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]isonipecotoyl]amino]valerate Formula: C23H33N3O4 MolecularWeight: 415.52582

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@H](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/C23H33N3O4/c1-3-16(2)19(21(28)29)25-22(30)23(17-8-5-4-6-9-17)11-14-26(15-12-23)20(27)18-10-7-13-24-18/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,25,30)(H,28,29)/t16-,18-,19-/m0/s1