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

N-[(3S,4S,7S,11R)-11-Hydroxy-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-Nα,Nα-dimethyl-L-phenylalaninamide

  • Molecular FormulaC31H44N4O5
  • Average mass552.705 Da
  • Monoisotopic mass552.331177 Da
  • ChemSpider ID8635690

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Benzenepropanamide, α-(dimethylamino)-N-[(3S,4S,7S,11R)-11-hydroxy-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14,15-trien-4-yl]-, (αS)- [ACD/Index Name]
N-[(3S,4S,7S,11R)-11-Hydroxy-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-Nα,Nα-dimethyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(3S,4S,7S,11R)-11-Hydroxy-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-Nα,Nα-dimethyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[(3S,4S,7S,11R)-11-Hydroxy-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadéca-1(14),12,15-trién-4-yl]-Nα,Nα-diméthyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463693/
N-[(3S,4S,7S,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-Nα,Nα-dimethyl-L-phenylalaninamide
Sanjoinine G1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 829.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.3±3.0 kJ/mol
Flash Point: 455.3±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: 3.52
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 19.06
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 46.59
ACD/KOC (pH 7.4): 487.22
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

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