Ethyl N-[(2-{[(4-Carbamimidoylphenyl)Amino]Methyl}-1-Methyl-1H-Benzimidazol-5-Yl)Carbonyl]-N-2-Pyridinyl-β-Alaninate

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Properties Simple | Detailed

Formula C27H29N7O3
IUPAC Name ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate
Molecular Mass 499.564 g·mol−1
Heat of Formation -71.1 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 599.04 Å 3
Surface Area 456.67 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester
  • 3-[[2-[[(4-amidinophenyl)amino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propionic acid ethyl ester
  • 3-[[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridyl)amino]propanoic acid ethyl ester
  • ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate
  • ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
InChIKey BGLLICFSSKPUMR-UHFFFAOYSA-N
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