ChemSpider 2D Image | (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(2-pyridinyl)benzyl]oxy}hexanediamide | C42H52N6O8

(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(2-pyridinyl)benzyl]oxy}hexanediamide

  • Molecular FormulaC42H52N6O8
  • Average mass768.898 Da
  • Monoisotopic mass768.384644 Da
  • ChemSpider ID417757

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(2-pyridinyl)benzyl]oxy}hexandiamid [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(2-pyridinyl)benzyl]oxy}hexanediamide [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(2S)-3-méthyl-1-(méthylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(2-pyridinyl)benzyl]oxy}hexanediamide [French] [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis{[4-(pyridin-2-yl)benzyl]oxy}hexanediamide (non-preferred name)
3,4-Dihydroxy-2,5-bis-(4-pyridin-2-yl-benzyloxy)-hexanedioic acid bis-[(2-methyl-1-methylcarbamoyl-propyl)-amide]
C2-Symmetric inhibitor 10
N1,N6-bis[(1S)-2-Methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(2-pyridyl)benzyloxy]-3,4-dihydroxyhexanediamide

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

AIDS086465 [DBID]
AIDS-086465 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1103.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.9±3.0 kJ/mol
Flash Point: 621.4±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 209.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 364.53
ACD/KOC (pH 5.5): 2310.68
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.95
ACD/KOC (pH 7.4): 2528.88
Polar Surface Area: 201 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 631.6±3.0 cm3

Click to predict properties on the Chemicalize site


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