methyl (2S)-1-[1-[4-(5-phenylpentanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S)-1-[1-[4-(5-phenylpentanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S)-1-[1-[4-(5-phenylpentanoylamino)phenyl]-4-piperidyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[1-[4-[(1-oxo-5-phenylpentyl)amino]phenyl]-4-piperidinyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[1-[4-(5-phenylpentanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[1-[4-(5-phenylpentanoylamino)phenyl]-4-piperidyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C28H38N3O3+ MolecularWeight: 464.61962

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC[NH+]1C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCCCC4=CC=CC=C4

Isomeric SMILES

COC(=O)[C@@H]1CCC[NH+]1C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCCCC4=CC=CC=C4

InChI

InChI=1S/C28H37N3O3/c1-34-28(33)26-11-7-19-31(26)25-17-20-30(21-18-25)24-15-13-23(14-16-24)29-27(32)12-6-5-10-22-8-3-2-4-9-22/h2-4,8-9,13-16,25-26H,5-7,10-12,17-21H2,1H3,(H,29,32)/p+1/t26-/m0/s1