3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]carbonylamino]propanoic acid

Systemtic Name: 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]carbonylamino]propanoic acid Openeye Name: 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfanylpropyl)benzimidazole-5-carbonyl]amino]propanoic acid CAS Name: 3-[[[2-(4-carbamimidoylphenyl)-1-[3-(methylthio)propyl]-5-benzimidazolyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfanylpropyl)benzimidazole-5-carbonyl]amino]propanoic acid Traditional Name: 3-[[2-(4-amidinophenyl)-1-[3-(methylthio)propyl]benzimidazole-5-carbonyl]amino]propionic acid Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

CSCCCN1C2=C(C=C(C=C2)C(=O)NCCC(=O)O)N=C1C3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CSCCCN1C2=C(C=C(C=C2)C(=O)NCCC(=O)O)N=C1C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H25N5O3S/c1-31-12-2-11-27-18-8-7-16(22(30)25-10-9-19(28)29)13-17(18)26-21(27)15-5-3-14(4-6-15)20(23)24/h3-8,13H,2,9-12H2,1H3,(H3,23,24)(H,25,30)(H,28,29)