1-[(2R)-1-Hydroxy-4-(6-{[3-(1-Methyl-1H-Benzimidazol-2-Yl)Propanoyl]Amino}-1H-Indol-1-Yl)-2-Butanyl]-1H-Imidazole-4-Carboxamide

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Properties Simple | Detailed

Formula C27H29N7O3
IUPAC Name 1-[(1r)-1-(hydroxymethyl)-3-[6-[3-(1-methyl-4h-benzimidazol-1-ium-4-id-2-yl)propanoylamino]-2h-indol-1-ium-2-ylium-1-yl]propyl]imidazole-4-carboxamide
Molecular Mass 499.564 g·mol−1
Heat of Formation -93.2 ± 16.7 kJ·mol−1
Dipole Moment 7.62 ± 1.08 D
Volume 598.19 Å 3
Surface Area 493.39 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(1r)-1-(hydroxymethyl)-3-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]propyl]imidazole-4-carboxamide
  • 1-[(1r)-1-(hydroxymethyl)-3-[6-[[3-(1-methyl-2-benzimidazolyl)-1-oxopropyl]amino]-1-indolyl]propyl]-4-imidazolecarboxamide
  • 1-[(1r)-3-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]-1-methylol-propyl]imidazole-4-carboxamide
  • 1-[(2r)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
  • 1h-benzimidazole-2-propanamide, n-[1-[(3r)-3-[4-(aminocarbonyl)-1h-imidazol-1-yl]-4-hydroxybutyl]-1h-indol-6-yl]-1-methyl-
InChIKey MBHAURHGCAJBCN-HXUWFJFHSA-N
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