(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(3-methoxy-4-oxidanyl-phenyl)methyl]pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(3-methoxy-4-oxidanyl-phenyl)methyl]pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-hydroxy-3-methoxy-phenyl)methyl]pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-vanillyl-pyrrolidin-1-ium-2-carboxamide Formula: C23H27N4O3S+ MolecularWeight: 439.55048

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+]2CC(CC2C(=O)NC3CC3)SC4=NC5=CC=CC=C5N4)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+]2C[C@@H](C[C@H]2C(=O)NC3CC3)SC4=NC5=CC=CC=C5N4)O

InChI

InChI=1S/C23H26N4O3S/c1-30-21-10-14(6-9-20(21)28)12-27-13-16(11-19(27)22(29)24-15-7-8-15)31-23-25-17-4-2-3-5-18(17)26-23/h2-6,9-10,15-16,19,28H,7-8,11-13H2,1H3,(H,24,29)(H,25,26)/p+1/t16-,19+/m1/s1