methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(thiophen-2-ylcarbonylamino)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(thiophen-2-ylcarbonylamino)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S)-4-[[oxo(thiophen-2-yl)methyl]amino]-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(2-thenoylamino)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C24H33N3O3S+2 MolecularWeight: 443.60212

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC=CS4

Isomeric SMILES

COC(=O)[C@@H]1C[C@@H](C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC=CS4

InChI

InChI=1S/C24H31N3O3S/c1-30-24(29)21-16-19(25-23(28)22-8-5-15-31-22)17-27(21)20-10-13-26(14-11-20)12-9-18-6-3-2-4-7-18/h2-8,15,19-21H,9-14,16-17H2,1H3,(H,25,28)/p+2/t19-,21-/m0/s1