ChemSpider 2D Image | N-[(3S,4S,7S,11R)-7-Benzyl-11-hydroxy-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-N~2~,N~2~-dimethyl-D-isoleucinamide | C31H44N4O5

N-[(3S,4S,7S,11R)-7-Benzyl-11-hydroxy-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-N2,N2-dimethyl-D-isoleucinamide

  • Molecular FormulaC31H44N4O5
  • Average mass552.705 Da
  • Monoisotopic mass552.331177 Da
  • ChemSpider ID129309187

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

N-[(3S,4S,7S,11R)-7-Benzyl-11-hydroxy-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-N2,N2-dimethyl-D-isoleucinamid [German] [ACD/IUPAC Name]
N-[(3S,4S,7S,11R)-7-Benzyl-11-hydroxy-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-N2,N2-dimethyl-D-isoleucinamide [ACD/IUPAC Name]
N-[(3S,4S,7S,11R)-7-Benzyl-11-hydroxy-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadéca-1(14),12,15-trién-4-yl]-N2,N2-diméthyl-D-isoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, 2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-hydroxy-3-(1-methylethyl)-5,8-dioxo-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14,15-trien-4-yl]-3-methyl-, (2R,3R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 815.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 447.1±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 17.26
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 48.46
ACD/KOC (pH 7.4): 492.29
Polar Surface Area: 120 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 466.3±5.0 cm3

Click to predict properties on the Chemicalize site


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