(2S,5R,6R)-N-[3-(Dimethylamino)Propyl]-3,3-Dimethyl-7-Oxo-6-[(Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxamide

Molecule SVG Image

Properties Simple | Detailed

Formula C21H30N4O3S
IUPAC Name (2s,5r,6r)-n-[3-(dimethylamino)propyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
Molecular Mass 418.553 g·mol−1
Heat of Formation -343.8 ± 16.7 kJ·mol−1
Dipole Moment 6.83 ± 1.08 D
Volume 526.07 Å 3
Surface Area 419.78 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-n-(3-dimethylaminopropyl)-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • (2s,5r,6r)-n-(3-dimethylaminopropyl)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • (2s,5r,6r)-n-(3-dimethylaminopropyl)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • n-(3-dimethylaminopropyl)benzylpenicillinamide
  • pen g-abp
CAS Number(s)
  • 105603-45-0
InChIKey VLBRNOPWGXMNBE-FUHIMQAGSA-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