ChemSpider 2D Image | tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate | C33H48N4O6

tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate

  • Molecular FormulaC33H48N4O6
  • Average mass596.757 Da
  • Monoisotopic mass596.357361 Da
  • ChemSpider ID392405
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadéca-1(15),13,16-trién-11-yl]amino}-3-hydroxy-1-phényl-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
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 [ACD/IUPAC Name]
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]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-13,15,16-trien-11-yl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl este r [ACD/Index Name]
tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate
[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
[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
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

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030801 [DBID]
AIDS-030801 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 843.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.4±3.0 kJ/mol
Flash Point: 463.8±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 166.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 203.10
ACD/KOC (pH 5.5): 1153.21
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 575.80
ACD/KOC (pH 7.4): 3269.46
Polar Surface Area: 138 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 504.7±5.0 cm3

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