(7S,12Ar)-7-Benzyl-2-Methylhexahydro-6H-Pyrrolo[1,2-E][1,2,5,8]Thiatriazecine-1,8(2H,7H)-Dione 5,5-Dioxide

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Properties Simple | Detailed

Formula C17H23N3O4S
IUPAC Name (7s,12ar)-7-benzyl-2-methyl-5,5-dioxo-3,4,6,7,10,11,12,12a-octahydropyrrolo[1,2-e][1,2,5,8]thiatriazecine-1,8-dione
Molecular Mass 365.447 g·mol−1
Heat of Formation -593.9 ± 16.7 kJ·mol−1
Dipole Moment 5.00 ± 1.08 D
Volume 419.27 Å 3
Surface Area 320.93 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (7s,12ar)-2-methyl-5,5-dioxo-7-(phenylmethyl)-3,4,6,7,10,11,12,12a-octahydropyrrolo[1,2-e][1,2,5,8]thiatriazecine-1,8-dione
  • (7s,12ar)-7-(benzyl)-5,5-diketo-2-methyl-3,4,6,7,10,11,12,12a-octahydropyrrolo[1,2-e][1,2,5,8]thiatriazecine-1,8-quinone
  • 6h-pyrrolo(1,2-e)(1,2,5,8)thiatriazecine-1,8(2h,7h)-dione, hexahydro-2-methyl-7-(phenylmethyl)-, 5,5-dioxide, (7s-(7r*,12as*))-
  • cyclo(-me-tau-phe-pro-)
  • cyclo(metau-phe-pro)
  • cyclo(methyltauryl-phenylalanyl-proline)
CAS Number(s)
  • 126370-66-9
InChIKey HNKPSCFTSSIEQN-LSDHHAIUSA-N
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