(3R,6R,8As)-6-[(Benzylsulfonyl)Amino]-N-{3-[(Diaminomethylene)Amino]Propyl}-5-Oxohexahydro-5H-[1,3]Thiazolo[3,2-A]Pyridine-3-Carboxamide

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Properties Simple | Detailed

Formula C19H28N6O4S2
IUPAC Name (3r,6r,8as)-6-(benzylsulfonylamino)-n-(3-guanidinopropyl)-5-oxo-2,3,6,7,8,8a-hexahydrothiazolo[3,2-a]pyridine-3-carboxamide
Molecular Mass 468.593 g·mol−1
Heat of Formation -532.8 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 534.28 Å 3
Surface Area 463.93 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,6r,8as)-6-(benzylsulfonylamino)-n-(3-guanidinopropyl)-5-keto-2,3,6,7,8,8a-hexahydrothiazolo[2,3-f]pyridine-3-carboxamide
  • (3r,6r,8as)-n-(3-guanidinopropyl)-5-oxo-6-(phenylmethylsulfonylamino)-2,3,6,7,8,8a-hexahydrothiazolo[2,3-f]pyridine-3-carboxamide
  • (3r,6r,8as)-n-[3-(diaminomethylideneamino)propyl]-5-oxo-6-(phenylmethylsulfonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[2,3-f]pyridine-3-carboxamide
  • 5-oxo-6-phenylmethanesulfonylamino-hexahydro-thiazolo[3,2-a]pyridine-3-carboxylic acid (3-guanidino-propyl)-amide
  • r56
InChIKey SOIIHESTBYNJRH-PMPSAXMXSA-N
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