3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazol-5-yl]carbonyl-propyl-amino]propanoic acid

Systemtic Name: 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazol-5-yl]carbonyl-propyl-amino]propanoic acid Openeye Name: 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazole-5-carbonyl]-propyl-amino]propanoic acid CAS Name: 3-[[[2-[[(4-carbamimidoylphenyl)thio]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-propylamino]propanoic acid IUPAC Name: 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methylbenzimidazole-5-carbonyl]-propylamino]propanoic acid Traditional Name: 3-[[2-[[(4-amidinophenyl)thio]methyl]-1-methyl-benzimidazole-5-carbonyl]-propyl-amino]propionic acid Formula: C23H27N5O3S MolecularWeight: 453.55718

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC(=O)O)C(=O)C1=CC2=C(C=C1)N(C(=N2)CSC3=CC=C(C=C3)C(=N)N)C

Isomeric SMILES

CCCN(CCC(=O)O)C(=O)C1=CC2=C(C=C1)N(C(=N2)CSC3=CC=C(C=C3)C(=N)N)C

InChI

InChI=1S/C23H27N5O3S/c1-3-11-28(12-10-21(29)30)23(31)16-6-9-19-18(13-16)26-20(27(19)2)14-32-17-7-4-15(5-8-17)22(24)25/h4-9,13H,3,10-12,14H2,1-2H3,(H3,24,25)(H,29,30)