(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(1-phenethylpiperidin-1-ium-4-yl)-N-propan-2-yl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(1-phenethylpiperidin-1-ium-4-yl)-N-propan-2-yl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-isopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4S)-4-(1H-benzimidazol-2-ylthio)-1-(1-phenethyl-4-piperidin-1-iumyl)-N-propan-2-yl-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(1-phenethylpiperidin-1-ium-4-yl)-N-propan-2-ylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide Formula: C28H39N5OS+2 MolecularWeight: 493.70716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C1CC(C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CC(C)NC(=O)[C@@H]1C[C@@H](C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C28H37N5OS/c1-20(2)29-27(34)26-18-23(35-28-30-24-10-6-7-11-25(24)31-28)19-33(26)22-13-16-32(17-14-22)15-12-21-8-4-3-5-9-21/h3-11,20,22-23,26H,12-19H2,1-2H3,(H,29,34)(H,30,31)/p+2/t23-,26-/m0/s1