Omapatrilat

Molecule SVG Image

Properties Simple | Detailed

Formula C19H24N2O4S2
IUPAC Name (4s,7s,10as)-5-oxo-4-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
Molecular Mass 408.535 g·mol−1
Heat of Formation -684.2 ± 16.7 kJ·mol−1
Dipole Moment 3.41 ± 1.08 D
Volume 478.71 Å 3
Surface Area 359.28 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7s,10as)-4-[[(2s)-2-mercapto-1-oxo-3-phenylpropyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[6,1-b][1,3]thiazepine-7-carboxylic acid
  • (4s,7s,10as)-5-keto-4-[[(2s)-2-mercapto-3-phenyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[6,1-b][1,3]thiazepine-7-carboxylic acid
  • (4s,7s,10as)-5-oxo-4-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[6,1-b][1,3]thiazepine-7-carboxylic acid
  • (4s,7s,10as)-5-oxo-4-[[(2s)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[6,1-b][1,3]thiazepine-7-carboxylic acid
  • bms 186716
  • bms-186716
  • d01970
  • omapatrilat (jan/usan)
CAS Number(s)
  • 167305-00-2
InChIKey LVRLSYPNFFBYCZ-VGWMRTNUSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N