2-Methyl-2-Propanyl [(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]Heptadeca-1(15),13,16-Trien-11-Yl]Amino}-3-Hydroxy-1-Phenyl-2-Butanyl]Carbamate

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Properties Simple | Detailed

Formula C33H48N4O6
IUPAC Name tert-butyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-[(1s)-1-methylpropyl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]propyl]carbamate
Molecular Mass 596.757 g·mol−1
Heat of Formation -1108.3 ± 16.7 kJ·mol−1
Dipole Moment 1.85 ± 1.08 D
Volume 755.28 Å 3
Surface Area 571.07 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy 0.24 ± eV
Point Group Symmetry C1
Synonyms
  • [1-benzyl-3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-ylamino)-2-hydroxy-propyl] -carbamic acid tert-butyl ester
  • macrocyclic peptidomimetic inhibitor 6
  • n-[(1s,2r)-1-(benzyl)-3-[[(3s,6s)-4,7-diketo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-propyl]carbamic acid tert-butyl ester
  • n-[(1s,2r)-3-[[(3s,6s)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid tert-butyl ester
  • pi6
  • tert-butyl ((1s,2r)-1-benzyl-2-hydroxy-3-{[(8s,11s)-8-[(1s)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl)carbamate
  • tert-butyl n-[(1s,2r)-3-[[(3s,6s)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate
  • tert-butyl n-[(2s,3r)-4-[[(3s,6s)-6-[(2s)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate
  • tert-butyl n-[(2s,3r)-4-[[(3s,6s)-6-[(2s)-butan-2-yl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
InChIKey RFUKEYSMPSCDLJ-CLFZCTPNSA-N
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