methyl (2S,4R)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(1,2,5-thiadiazol-3-ylcarbonylamino)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4R)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(1,2,5-thiadiazol-3-ylcarbonylamino)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4R)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(1,2,5-thiadiazole-3-carbonylamino)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4R)-4-[[oxo(1,2,5-thiadiazol-3-yl)methyl]amino]-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4R)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(1,2,5-thiadiazole-3-carbonylamino)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4R)-1-(1-phenethylpiperidin-1-ium-4-yl)-4-(1,2,5-thiadiazole-3-carbonylamino)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C22H31N5O3S+2 MolecularWeight: 445.57824

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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=NSN=C4

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O3S/c1-30-22(29)20-13-17(24-21(28)19-14-23-31-25-19)15-27(20)18-8-11-26(12-9-18)10-7-16-5-3-2-4-6-16/h2-6,14,17-18,20H,7-13,15H2,1H3,(H,24,28)/p+2/t17-,20+/m1/s1