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Search term: JRTACURQOKVHSE-CDZUIXILSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-Isobutyl-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide | C34H52N4O4S

N-Isobutyl-N2-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide

  • Molecular FormulaC34H52N4O4S
  • Average mass612.866 Da
  • Monoisotopic mass612.370911 Da
  • ChemSpider ID9781666

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Hexanamide, N-(2-methylpropyl)-2-[[[(4S)-17-[(methylsulfonyl)propylamino]-2-oxo-3-azatricyclo[13.3.1.16,10]eicosa-1(19),6,8,10(20),15,17-hexaen-4-yl]methyl]amino]-, (2S)- [ACD/Index Name]
N-(2-methylpropyl)-N2-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
N-Isobutyl-N2-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamid [German] [ACD/IUPAC Name]
N-Isobutyl-N2-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide [ACD/IUPAC Name]
N-Isobutyl-N2-{[(4S)-17-[(méthylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaén-4-yl]méthyl}-L-norleucinamide [French] [ACD/IUPAC Name]
macrocyclic BACE inhibitor, 19
N-isobutyl-N2-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-Lnorleucinamide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 159.09
ACD/KOC (pH 5.5): 433.33
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 4796.50
ACD/KOC (pH 7.4): 13064.87
Polar Surface Area: 116 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 558.7±3.0 cm3

Click to predict properties on the Chemicalize site


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