{(2S)-7-[(1H-Benzimidazol-2-Ylmethyl)(Methyl)Carbamoyl]-4-Methyl-3-Oxo-2,3,4,5-Tetrahydro-1H-1,4-Benzodiazepin-2-Yl}Acetic Acid

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Properties Simple | Detailed

Formula C22H23N5O4
IUPAC Name 2-[(2s)-7-[benzimidazol-1-ium-2-ylium-2-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
Molecular Mass 421.449 g·mol−1
Heat of Formation -402.3 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 493.48 Å 3
Surface Area 410.51 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2s)-7-(1h-benzimidazol-2-ylmethyl-methyl-carbamoyl)-3-keto-4-methyl-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
  • 2-[(2s)-7-(1h-benzimidazol-2-ylmethyl-methyl-carbamoyl)-4-methyl-3-oxo-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
  • 2-[(2s)-7-(1h-benzimidazol-2-ylmethyl-methyl-carbamoyl)-4-methyl-3-oxo-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]ethanoic acid
  • 2-[(2s)-7-(1h-benzimidazol-2-ylmethyl-methylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
  • 2-[(2s)-7-[(1h-benzimidazol-2-ylmethyl-methylamino)-oxomethyl]-4-methyl-3-oxo-2,5-dihydro-1h-1,4-benzodiazepin-2-yl]acetic acid
InChIKey PVNQAXDNDZYXIW-SFHVURJKSA-N
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