ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoate hydrochloride

Systemtic Name: ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoate hydrochloride Openeye Name: ethyl 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methyl-benzimidazole-5-carbonyl]anilino)propanoate hydrochloride CAS Name: 3-(N-[[2-[[(4-carbamimidoylphenyl)thio]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]anilino)propanoic acid ethyl ester hydrochloride IUPAC Name: ethyl 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate hydrochloride Traditional Name: 3-(N-[2-[[(4-amidinophenyl)thio]methyl]-1-methyl-benzimidazole-5-carbonyl]anilino)propionic acid ethyl ester hydrochloride Formula: C28H30ClN5O3S MolecularWeight: 552.0875

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CSC4=CC=C(C=C4)C(=N)N)C.Cl

Isomeric SMILES

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CSC4=CC=C(C=C4)C(=N)N)C.Cl

InChI

InChI=1S/C28H29N5O3S.ClH/c1-3-36-26(34)15-16-33(21-7-5-4-6-8-21)28(35)20-11-14-24-23(17-20)31-25(32(24)2)18-37-22-12-9-19(10-13-22)27(29)30;/h4-14,17H,3,15-16,18H2,1-2H3,(H3,29,30);1H