methyl (2S,4S)-4-[(4-methylphenyl)carbonylamino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S)-4-[(4-methylphenyl)carbonylamino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S)-4-[(4-methylbenzoyl)amino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S)-4-[[(4-methylphenyl)-oxomethyl]amino]-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-4-[(4-methylbenzoyl)amino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(p-toluoylamino)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C27H37N3O3+2 MolecularWeight: 451.60098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC2CC([NH+](C2)C3CC[NH+](CC3)CCC4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N[C@H]2C[C@H]([NH+](C2)C3CC[NH+](CC3)CCC4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C27H35N3O3/c1-20-8-10-22(11-9-20)26(31)28-23-18-25(27(32)33-2)30(19-23)24-13-16-29(17-14-24)15-12-21-6-4-3-5-7-21/h3-11,23-25H,12-19H2,1-2H3,(H,28,31)/p+2/t23-,25-/m0/s1