(3S)-4-Oxo-3-{[(2S)-6-{[4-(2-Quinoxalinylamino)Benzoyl]Amino}-2-(2-Thienyl)Hexanoyl]Amino}Pentanoic Acid

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Properties Simple | Detailed

Formula C30H31N5O5S
IUPAC Name hydron; (3s)-4-oxo-3-[[(2s)-4-[(5s)-2-[4-(quinoxaline-1,4-diium-2-ylamino)phenyl]oxazolidin-2-id-5-yl]-2-(2-thienyl)butanoyl]amino]pentanoate
Molecular Mass 575.679 g·mol−1
Heat of Formation -518.5 ± 16.7 kJ·mol−1
Dipole Moment 3.67 ± 1.08 D
Volume 676.65 Å 3
Surface Area 569.76 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-4-keto-3-[[(2s)-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-(2-thienyl)hexanoyl]amino]valeric acid
  • (3s)-4-oxo-3-[[(2s)-1-oxo-6-[[oxo-[4-(2-quinoxalinylamino)phenyl]methyl]amino]-2-(2-thienyl)hexyl]amino]pentanoic acid
  • (3s)-4-oxo-3-[[(2s)-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-(2-thienyl)hexanoyl]amino]pentanoic acid
  • (3s)-4-oxo-3-[[(2s)-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid
  • (3s)-4-oxo-3-[[(2s)-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]pentanoic acid
  • 4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid
  • bth
InChIKey FDQYFIJPZTYCIY-RDGATRHJSA-N
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