ChemSpider 2D Image | N-[4-Amino-6-(methylamino)-5-pyrimidinyl]-N-{(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-yl}formamide | C26H41N5O

N-[4-Amino-6-(methylamino)-5-pyrimidinyl]-N-{(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-yl}formamide

  • Molecular FormulaC26H41N5O
  • Average mass439.637 Da
  • Monoisotopic mass439.331116 Da
  • ChemSpider ID29215556

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Formamide, N-[4-amino-6-(methylamino)-5-pyrimidinyl]-N-[(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]-2-penten-1-yl]- [ACD/Index Name]
N-[4-Amino-6-(méthylamino)-5-pyrimidinyl]-N-{(2E)-3-méthyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]-2-pentén-1-yl}formamide [French] [ACD/IUPAC Name]
N-[4-Amino-6-(methylamino)-5-pyrimidinyl]-N-{(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-yl}formamide [ACD/IUPAC Name]
N-[4-Amino-6-(methylamino)-5-pyrimidinyl]-N-{(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]-2-penten-1-yl}formamid [German] [ACD/IUPAC Name]
axistatin 2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.6±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 29662.03
ACD/KOC (pH 5.5): 53867.18
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32508.56
ACD/KOC (pH 7.4): 59036.56
Polar Surface Area: 84 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 407.8±3.0 cm3

Click to predict properties on the Chemicalize site


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