ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-prop-2-ynyl-amino]propanoate

Systemtic Name: ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-prop-2-ynyl-amino]propanoate Openeye Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-benzimidazole-5-carbonyl]-prop-2-ynyl-amino]propanoate CAS Name: 3-[[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-prop-2-ynylamino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate Traditional Name: 3-[[2-[(4-amidinoanilino)methyl]-1-methyl-benzimidazole-5-carbonyl]-propargyl-amino]propionic acid ethyl ester Formula: C25H28N6O3 MolecularWeight: 460.52822

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC#C)C(=O)C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C

Isomeric SMILES

CCOC(=O)CCN(CC#C)C(=O)C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C

InChI

InChI=1S/C25H28N6O3/c1-4-13-31(14-12-23(32)34-5-2)25(33)18-8-11-21-20(15-18)29-22(30(21)3)16-28-19-9-6-17(7-10-19)24(26)27/h1,6-11,15,28H,5,12-14,16H2,2-3H3,(H3,26,27)