ChemSpider 2D Image | Danoprevir | C35H46FN5O9S

Danoprevir

  • Molecular FormulaC35H46FN5O9S
  • Average mass731.831 Da
  • Monoisotopic mass731.300049 Da
  • ChemSpider ID9460579
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate [ACD/IUPAC Name]
(2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl-4-fluor-1,3-dihydro-2H-isoindol-2-carboxylat [German] [ACD/IUPAC Name]
(2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate
2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,12Z,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15 ,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester [ACD/Index Name]
2H-isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,12Z,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester
4-Fluoro-1,3-dihydro-2H-isoindole-2-carboxylate de (2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14 ,14a,15,16,16a-hexadécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécin-2-yle [French] [ACD/IUPAC Name]
850876-88-9 [RN]
Danoprevir [USAN]
((2R,6S,12Z,13aS,14aR,16aS)-6-[[(tert-butoxy)carbonyl]amino]-2-[[(4-fluoro-1,3-dihydro-2H-isoindol-2-yl)carbonyl]oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-hexadecahydro-5,16-dioxo-cyclopropa[e]pyrrolo[1,2-a]diazacyclopentadecine-14a(5H)-carbonyl)(cyclopropylsulfonyl)amide
(2R,6S,13aS,14aR,16aS,Z)-6-((tert-butoxycarbonyl)amino)-14a-((cyclopropylsulfonyl)carbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyc
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RO5190591 [DBID]
ITMN-191 [DBID]
R7227 [DBID]
RG7227 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1669
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1669
      no pictogram Axon Medchem 1669
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1669
      Warning Axon Medchem 1669
    • Bio Activity:

      Anti-infection MedChem Express HY-10238
      Anti-infection; Metabolism/Protease; MedChem Express HY-10238
      Danoprevir(ITMN-191;R7227; RO5190591;RG7227) is a peptidomimetic inhibitor of the NS3/4A protease of hepatitis C virus (HCV) with IC50 of 0.2-3.5 nM, inhibition effect for HCV genotypes 1A/1B/4/5/6 is ~10-fold higher than 2B/3A.; IC50 Value: 0.2-3.5 nM; Target: HCV NS3/4A protease; Danoprevir is an inhibitor of the NS3/4A protease.Danoprevir (ITMN 191; ITMN-191; R7227; RO5190591; RG7227)is useful for anti-HCV,anti-cancer. MedChem Express HY-10238
      HCV MedChem Express HY-10238
      HCV HCV NS3/4A Protease MedChem Express HY-10238

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 182.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 25.63
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.62
Polar Surface Area: 189 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 517.7±5.0 cm3

Click to predict properties on the Chemicalize site






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