ChemSpider 2D Image | N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | C40H50N4O8S2

N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]

  • Molecular FormulaC40H50N4O8S2
  • Average mass778.977 Da
  • Monoisotopic mass778.307007 Da
  • ChemSpider ID392982

  • 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-(3-thienyl)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-(3-thienyl)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-(3-thiényl)benzyl]oxy}hexanediamide [French] [ACD/IUPAC Name]
N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]
BEE
C2-Symmetric inhibitor 6
INHIBITOR BEA409
N1,N6-bis[(1S)-2-Methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(3-thienyl)benzyloxy]-3,4-dihydroxyhexanediamide

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

AIDS086461 [DBID]
AIDS-086461 [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: 1088.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.3±3.0 kJ/mol
Flash Point: 611.9±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 210.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 9.43
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10682.57
ACD/KOC (pH 5.5): 26609.54
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10682.31
ACD/KOC (pH 7.4): 26608.90
Polar Surface Area: 232 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 624.1±3.0 cm3

Click to predict properties on the Chemicalize site


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