Found 34 results

Search term: MF = 'C_{44}H_{58}N_{4}O_{12}'
ChemSpider 2D Image | (2R,3R,4R,5R)-3,4-Dihydroxy-2,5-bis{[4-(2-hydroxy-3-oxo-1-cyclohexen-1-yl)benzyl]oxy}-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexanediamide | C44H58N4O12

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

  • Molecular FormulaC44H58N4O12
  • Average mass834.951 Da
  • Monoisotopic mass834.405151 Da
  • ChemSpider ID441829

  • 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-2,5-bis{[4-(2-hydroxy-3-oxo-1-cyclohexen-1-yl)benzyl]oxy}-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexandiamid [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-2,5-bis{[4-(2-hydroxy-3-oxo-1-cyclohexen-1-yl)benzyl]oxy}-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexanediamide [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-Dihydroxy-2,5-bis{[4-(2-hydroxy-3-oxo-1-cyclohexén-1-yl)benzyl]oxy}-N,N'-bis[(2S)-3-méthyl-1-(méthylamino)-1-oxo-2-butanyl]hexanediamide [French] [ACD/IUPAC Name]
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis{[4-(2-hydroxy-3-oxocyclohex-1-en-1-yl)benzyl]oxy}-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide (non-preferred name)
3,4-Dihydroxy-2,5-bis-[4-(2-hydroxy-3-oxo-cyclohex-1-enyl)-benzyloxy]-hexanedioic acid bis-[(2-methyl-1-methylcarbamoyl-propyl)-amide]
3,4-Dihydroxy-2,5-bis-[4-(2-hydroxy-3-oxo-cyclohex-1-enyl)-benzyloxy]-hexanedioic acid, bis-[(2-methyl-1-methylcarbamoyl-propyl)-amide]
C2-Symmetric inhibitor 13
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338428/

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

AIDS169213 [DBID]
AIDS-169213 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1196.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 185.8±3.0 kJ/mol
Flash Point: 677.2±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 218.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.09
ACD/KOC (pH 5.5): 1414.23
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 168.96
ACD/KOC (pH 7.4): 1349.32
Polar Surface Area: 250 Å2
Polarizability: 86.7±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 642.5±3.0 cm3

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