(3S)-3-{[(2R)-2-Ethyl-6-{[4-(2-Quinoxalinylamino)Benzoyl]Amino}Hexanoyl]Amino}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C27H32N5O5
IUPAC Name (3s)-3-[[(2r)-2-ethyl-6-[[4-(quinoxaline-1,4-diium-2-ylamino)benzoyl]ammonio]hexanoyl]amino]-4-oxo-butanoate
Molecular Mass 506.573 g·mol−1
Heat of Formation -622.1 ± 16.7 kJ·mol−1
Dipole Moment 0.95 ± 1.08 D
Volume 617.76 Å 3
Surface Area 538.94 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 1.87 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[[(2r)-2-ethyl-1-oxo-6-[[oxo-[4-(2-quinoxalinylamino)phenyl]methyl]amino]hexyl]amino]-4-oxobutanoic acid
  • (3s)-3-[[(2r)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-keto-butyric acid
  • (3s)-3-[[(2r)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid
  • (3s)-3-[[(2r)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
  • (3s)-3-[[(2r)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]hexanoyl]amino]-4-oxo-butanoic acid
  • 3-{2-ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-hexanoylamino}-4-oxo-butyric acid
  • 4qb
InChIKey LFXGHNVCJJFHJJ-NQIIRXRSSA-N
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