ChemSpider 2D Image | Rupintrivir | C31H39FN4O7

Rupintrivir

  • Molecular FormulaC31H39FN4O7
  • Average mass598.662 Da
  • Monoisotopic mass598.280273 Da
  • ChemSpider ID4944627
  • 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

(2E,4S)-4-(((2R,5S)-2-((4-Fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3S)-2-oxo-3-pyrrolidinyl)-2-pentenoic Acid Ethyl Ester
(2E,4S)-4-{[(2R,5S)-2-(4-Fluorobenzyl)-6-méthyl-5-{[(5-méthyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-penténoate d'éthyle [French] [ACD/IUPAC Name]
223537-30-2 [RN]
2-Pentenoic acid, 4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2E,4S)- [ACD/Index Name]
8308
Ethyl (2E,4S)-4-(((2R,5S)-2-(4-Fluorobenzyl)-6-methyl-5-(((5-methylisoxazol-3-\r\nyl)carbonyl)amino)-4-oxoheptanoyl)amino)-5-((3S)-2-oxopyrrolidin-3-yl)pent-2-enoate
Ethyl (2E,4S)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate [ACD/IUPAC Name]
Ethyl (2E,4S)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Ethyl-(2E,4S)-4-{[(2R,5S)-2-(4-fluorbenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoat [German] [ACD/IUPAC Name]
RGE5K1Q5QW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 7088 [DBID]
ag7088 [DBID]
AG-7088 [DBID]
AIDS121840 [DBID]
AIDS-121840 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1571
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1571
      no pictogram Axon Medchem 1571
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1571
      Warning Axon Medchem 1571
    • Bio Activity:

      Enzymes Tocris Bioscience 6414
      Other Proteases Tocris Bioscience 6414
      Potent and selective irreversible human rhinovirus (HRV) 3C protease inhibitor (EC50 = 5 nM). Exhibits no significant inhibition against a variety of serine and cysteine proteases. Inhibits replication of a panel of 48 different HRV serotypes in H1-HeLA and MRC-5 cell protection assays. Tocris Bioscience 6414
      Potent and selective irreversible human rhinovirus 3C protease inhibitor Tocris Bioscience 6414
      Proteases Tocris Bioscience 6414

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 866.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 477.9±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 154.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.25
ACD/KOC (pH 5.5): 221.30
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 221.29
Polar Surface Area: 157 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 493.5±3.0 cm3

Click to predict properties on the Chemicalize site






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