N-[(3S,4S,7S,10Z)-7-Isobutyl-3-Isopropyl-5,8-Dioxo-2-Oxa-6,9-Diazabicyclo[10.2.2]Hexadeca-1(14),10,12,15-Tetraen-4-Yl]-N~2~,N~2~-Dimethyl-L-Isoleucinamide

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Properties Simple | Detailed

Formula C28H44N4O4
IUPAC Name (2s,3s)-2-(dimethylamino)-n-[(2z,6s,9s,10s)-6-isobutyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(15),2,12(16),13-tetraen-9-yl]-3-methyl-pentanamide
Molecular Mass 500.673 g·mol−1
Heat of Formation -768.0 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 655.64 Å 3
Surface Area 455.38 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s)-2-dimethylamino-3-methyl-n-[(3s,4s,7s,10z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(15),10,12(16),13-tetraen-4-yl]pentanamide
  • (2s,3s)-2-dimethylamino-n-[(3s,4s,7s,10z)-7-isobutyl-3-isopropyl-5,8-diketo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(15),10,12(16),13-tetraen-4-yl]-3-methyl-valeramide
  • (2s,3s)-2-dimethylamino-n-[(3s,4s,7s,10z)-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(15),10,12(16),13-tetraen-4-yl]-3-methyl-pentanamide
  • (2s,3s)-2-dimethylamino-n-[(3s,4s,7s,10z)-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(15),10,12(16),13-tetraen-4-yl]-3-methylpentanamide
  • frangulanine
CAS Number(s)
  • 25350-22-5
InChIKey ULQXKOIGVXLOOC-RJJCKBEYSA-N
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