2-[{2-[(1E)-3-Amino-3-Oxo-1-Propen-1-Yl]-4-[(2S)-2-[(Methylsulfonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenyl}(Carboxycarbonyl)Amino]Benzoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C27H32N4O9S
IUPAC Name 2-[2-[(e)-3-amino-3-oxo-prop-1-enyl]-4-[(2s)-2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-n-oxalo-anilino]benzoic acid
Molecular Mass 588.629 g·mol−1
Heat of Formation -1439.9 ± 16.7 kJ·mol−1
Dipole Moment 11.51 ± 1.08 D
Volume 669.99 Å 3
Surface Area 536.85 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[2-[(e)-3-amino-3-keto-prop-1-enyl]-4-[(2s)-3-(amylamino)-3-keto-2-methanesulfonamido-propyl]phenyl]-oxalo-amino]benzoic acid
  • 2-[[2-[(e)-3-amino-3-oxo-prop-1-enyl]-4-[(2s)-2-(methylsulfonylamino)-3-oxo-3-(pentylamino)propyl]phenyl]-(carboxycarbonyl)amino]benzoic acid
  • 2-[[2-[(e)-3-amino-3-oxo-prop-1-enyl]-4-[(2s)-2-methanesulfonamido-3-oxo-3-(pentylamino)propyl]phenyl]-oxalo-amino]benzoic acid
  • 2-[[2-[(e)-3-amino-3-oxoprop-1-enyl]-4-[(2s)-2-methanesulfonamido-3-oxo-3-(pentylamino)propyl]phenyl]-oxaloamino]benzoic acid
  • 2-{[2-(2-carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid
  • compound 17
InChIKey FSRCMOQVSVRBJH-RPAADVPWSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O N