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

Systemtic Name: (2S)-4-azanyl-4-oxidanylidene-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate Openeye Name: (2S)-4-amino-4-oxo-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate CAS Name: (2S)-4-amino-4-oxo-2-[[oxo-[1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-4-phenyl-4-piperidinyl]methyl]amino]butanoate IUPAC Name: (2S)-4-amino-4-oxo-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate Traditional Name: (2S)-4-amino-4-keto-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]isonipecotoyl]amino]butyrate Formula: C21H28N4O5 MolecularWeight: 416.47082

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH2+]C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)NC(CC(=O)N)C(=O)[O-]

Isomeric SMILES

C1C[C@H]([NH2+]C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)N[C@@H](CC(=O)N)C(=O)[O-]

InChI

InChI=1S/C21H28N4O5/c22-17(26)13-16(19(28)29)24-20(30)21(14-5-2-1-3-6-14)8-11-25(12-9-21)18(27)15-7-4-10-23-15/h1-3,5-6,15-16,23H,4,7-13H2,(H2,22,26)(H,24,30)(H,28,29)/t15-,16-/m0/s1