methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-[(2-pyrazol-1-ylphenyl)carbonylamino]pyrrolidine-2-carboxylate

Systemtic Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-[(2-pyrazol-1-ylphenyl)carbonylamino]pyrrolidine-2-carboxylate Openeye Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate CAS Name: (2S,4S)-4-[[oxo-[2-(1-pyrazolyl)phenyl]methyl]amino]-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidinecarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate Traditional Name: (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylic acid methyl ester Formula: C29H36N5O3+ MolecularWeight: 502.62784

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(CN1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4N5C=CC=N5

Isomeric SMILES

COC(=O)[C@@H]1C[C@@H](CN1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4N5C=CC=N5

InChI

InChI=1S/C29H35N5O3/c1-37-29(36)27-20-23(31-28(35)25-10-5-6-11-26(25)34-16-7-15-30-34)21-33(27)24-13-18-32(19-14-24)17-12-22-8-3-2-4-9-22/h2-11,15-16,23-24,27H,12-14,17-21H2,1H3,(H,31,35)/p+1/t23-,27-/m0/s1