3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

Systemtic Name: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid Openeye Name: 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridyl]sulfanyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid CAS Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]thio]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid IUPAC Name: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid Traditional Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridyl]thio]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propionic acid Formula: C26H26N4O2S2 MolecularWeight: 490.64024

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCC(C(=O)O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCC(C(=O)O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C26H26N4O2S2/c1-17-22(15-34-26-28-20-8-4-5-9-21(20)29-26)27-12-10-24(17)33-16-23(25(31)32)30-13-11-18-6-2-3-7-19(18)14-30/h2-10,12,23H,11,13-16H2,1H3,(H,28,29)(H,31,32)