3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-Dihydroxy-2-Oxo-1,3-Diazepane-1,3-Diyl]Bis(Methylene)}Bis[N-(1H-Benzimidazol-2-Yl)Benzamide]

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Properties Simple | Detailed

Formula C49H44N8O5
IUPAC Name n-(benzimidazol-1-ium-2-yl)-3-[[(4r,5s,6s,7r)-3-[[3-(benzimidazol-1-ium-2-ylcarbamoyl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Molecular Mass 824.924 g·mol−1
Heat of Formation -116.4 ± 16.7 kJ·mol−1
Dipole Moment 6.53 ± 1.08 D
Volume 953.59 Å 3
Surface Area 717.62 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (4r-(4alpha,5alpha,6beta,7beta))-3,3'-((tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-diyl)-bis(methylene))bis(n-1h-benzimidazol-2-ylbenzamide)
  • [4r-(4.alpha.,5.alpha.,6.beta.,7.beta.)]-3,3'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-diyl]-bis(methylene)]bis[n-1h-benzimidazol-2-ylbenzamide]
  • [4r-(4alpha,5alpha,6alpha,7alpha)]-3,3'-{{tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepine-1,3(2h)-diyl]bis(methylene)]bis[n-1h-benzimidazol-2-ylbenzamide]
  • n-(1h-benzimidazol-2-yl)-3-[[(4r,5s,6s,7r)-3-[3-(1h-benzimidazol-2-ylcarbamoyl)benzyl]-4,7-bis(benzyl)-5,6-dihydroxy-2-keto-1,3-diazepan-1-yl]methyl]benzamide
  • n-(1h-benzimidazol-2-yl)-3-[[(4r,5s,6s,7r)-3-[[3-(1h-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]benzamide
  • n-(1h-benzimidazol-2-yl)-3-[[(4r,5s,6s,7r)-3-[[3-[(1h-benzimidazol-2-ylamino)-oxomethyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]benzamide
  • sd146
CAS Number(s)
  • 183854-21-9
InChIKey UWSVAGUSMAEUKO-QHQGJXSCSA-N
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