3-[3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanylpropyl-(phenylmethyl)amino]propanoic acid

Systemtic Name: 3-[3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanylpropyl-(phenylmethyl)amino]propanoic acid Openeye Name: 3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridyl]sulfanyl]propyl-benzyl-amino]propanoic acid CAS Name: 3-[3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]thio]propyl-(phenylmethyl)amino]propanoic acid IUPAC Name: 3-[3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]sulfanylpropyl-benzylamino]propanoic acid Traditional Name: 3-[3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridyl]thio]propyl-benzyl-amino]propionic acid Formula: C27H30N4O2S2 MolecularWeight: 506.6827

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCCCN(CCC(=O)O)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCCCN(CCC(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C27H30N4O2S2/c1-20-24(19-35-27-29-22-10-5-6-11-23(22)30-27)28-14-12-25(20)34-17-7-15-31(16-13-26(32)33)18-21-8-3-2-4-9-21/h2-6,8-12,14H,7,13,15-19H2,1H3,(H,29,30)(H,32,33)