(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(3-phenylmethoxyphenyl)methyl]-N-propan-2-yl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(3-phenylmethoxyphenyl)methyl]-N-propan-2-yl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(3-benzyloxyphenyl)methyl]-N-isopropyl-pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4S)-4-(1H-benzimidazol-2-ylthio)-1-[(3-phenylmethoxyphenyl)methyl]-N-propan-2-yl-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(3-phenylmethoxyphenyl)methyl]-N-propan-2-ylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4S)-4-(1H-benzimidazol-2-ylthio)-1-(3-benzoxybenzyl)-N-isopropyl-pyrrolidin-1-ium-2-carboxamide Formula: C29H33N4O2S+ MolecularWeight: 501.66292

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C1CC(C[NH+]1CC2=CC(=CC=C2)OCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CC(C)NC(=O)[C@@H]1C[C@@H](C[NH+]1CC2=CC(=CC=C2)OCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C29H32N4O2S/c1-20(2)30-28(34)27-16-24(36-29-31-25-13-6-7-14-26(25)32-29)18-33(27)17-22-11-8-12-23(15-22)35-19-21-9-4-3-5-10-21/h3-15,20,24,27H,16-19H2,1-2H3,(H,30,34)(H,31,32)/p+1/t24-,27-/m0/s1