2-[(8S,11S)-11-{(1R)-1-Hydroxy-2-[(3-Methylbutyl)(Phenylsulfonyl)Amino]Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diazabicyclo[11.2.2]Heptadeca-1(15),13,16-Trien-8-Yl]Acetamide

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Formula C29H40N4O7S
IUPAC Name 2-[(3s,6s)-3-[(1r)-2-[benzenesulfonyl(isopentyl)amino]-1-hydroxy-ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide
Molecular Mass 588.715 g·mol−1
Heat of Formation -1269.8 ± 16.7 kJ·mol−1
Dipole Moment 3.06 ± 1.08 D
Volume 711.25 Å 3
Surface Area 509.6 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(11-{2-[benzenesulfonyl-(3-methyl-butyl)-amino]-1-hydroxy-ethyl}-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-8-yl)-acetamide, inhibitor 2
  • 2-(3-{(1r)-1-hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}(3s,6s)-4,7-diaza-12-oxa-5,8-dioxobicyclo[11.2.2]heptadeca-1(15),13,16-trien-6-yl)acetamide
  • 2-[(3s,6s)-3-[(1r)-1-hydroxy-2-(3-methylbutyl-phenylsulfonyl-amino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]ethanamide
  • 2-[(3s,6s)-3-[(1r)-1-hydroxy-2-(3-methylbutyl-phenylsulfonylamino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide
  • 2-[(3s,6s)-3-[(1r)-1-hydroxy-2-(isoamyl-phenylsulfonyl-amino)ethyl]-5,8-diketo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide
  • 2-[(3s,6s)-3-[(1r)-1-hydroxy-2-(isopentyl-phenylsulfonyl-amino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide
  • 2-[(3s,6s)-3-[(1r)-1-hydroxy-2-(isopentyl-phenylsulfonylamino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide
  • 2-[(8s,11s)-11-{(1r)-1-hydroxy-2-[isopentyl(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
  • hbh
InChIKey HOUHLOFMBSYNBO-KKUQBAQOSA-N
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