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

Systemtic Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxamide Formula: C28H37N5OS+2 MolecularWeight: 491.69128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC(=O)C2CC(C[NH+]2C3CC[NH+](CC3)CCC4=CC=CC=C4)SC5=NC6=CC=CC=C6N5

Isomeric SMILES

C1CC1NC(=O)[C@@H]2C[C@H](C[NH+]2C3CC[NH+](CC3)CCC4=CC=CC=C4)SC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C28H35N5OS/c34-27(29-21-10-11-21)26-18-23(35-28-30-24-8-4-5-9-25(24)31-28)19-33(26)22-13-16-32(17-14-22)15-12-20-6-2-1-3-7-20/h1-9,21-23,26H,10-19H2,(H,29,34)(H,30,31)/p+2/t23-,26+/m1/s1