ChemSpider 2D Image | Saquinavir | C38H50N6O5

Saquinavir

  • Molecular FormulaC38H50N6O5
  • Average mass670.841 Da
  • Monoisotopic mass670.384277 Da
  • ChemSpider ID390016

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1E,2S)-2-[(2-Chinolinylcarbonyl)amino]-N1-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-{(Z)-hydroxy[(2-methyl-2-propanyl)imino]methyl}octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}butandiimidsäure [German] [ACD/IUPAC Name]
(1E,2S)-N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-{(Z)-hydroxy[(2-methyl-2-propanyl)imino]methyl}octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-2-[(2-quinolinylcarbonyl)amino]butanediimidic acid [ACD/IUPAC Name]
(2S)-N1-{(1S,2R)-1-Benzyl-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisochinolin-2(1H)-yl]-2-hydroxypropyl}-2-[(chinolin-2-ylcarbonyl)amino]butandiamid
(2S)-N1-{(1S,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}-2-[(quinolin-2-ylcarbonyl)amino]butanediamide
(2S)-N1-{(1S,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-[(1,1-diméthyléthyl)carbamoyl]octahydroisoquinoléin-2(1H)-yl]-2-hydroxypropyl}-2-[(quinoléin-2-ylcarbonyl)amino]butanediamide
(S)-N-[(aS)-a-[(1R)-2-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydro-2(1H)-isoquinolyl]-1-hydroxyethyl]phenethyl]-2-quinaldamidosuccinamide
[3S-[2[1R*(R*),2S*],3a,4ab,8ab]]- N1[3-[3-[[(1,1-Dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]butanediamide
127779-20-8 [RN]
Acide (1E,2S)-N1-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-{(Z)-hydroxy[(2-méthyl-2-propanyl)imino]méthyl}octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}-2-[(2-quinoléinylcarbonyl)amino]butanediimidi 
que [French] [ACD/IUPAC Name]
Butanediamide, N1-((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (2S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7098 [DBID]
CHEBI:63621 [DBID]
HSDB 7161 [DBID]
Sch 52852 [DBID]
AIDS000640 [DBID]
AIDS-000640 [DBID]
D00429 [DBID]
NSC722663 [DBID]
Prestwick0_001114 [DBID]
Prestwick1_001114 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      J05AE01 Wikidata Q422654

    • Chemical Class:

      An aspartic acid derivative obtained by formal condensation of the primary amino group of (2<stereo>S</stereo>,3<stereo>R</stereo>)-4-[(3<stereo>S</stereo>,4a<stereo>S</stereo>,8a<stereo>S</stereo>)-3 -(<ital>tert</ital>-butylcarbamoyl)octahydroisoquinolin-2(1<element>H</element>)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of <element>N</element><smallsup>2</smallsup>(-quinolin-2- ylcarbonyl)-<stereo>L</stereo>-asparagine. An inhibitor of HIV-1 protease. ChEBI CHEBI:63621
      An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamin e with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. ChEBI CHEBI:63621

    • Bio Activity:

      Anti-infection MedChem Express HY-17007
      Anti-infection; Metabolism/Protease; MedChem Express HY-17007
      HIV MedChem Express HY-17007
      HIV HIV Protease MedChem Express HY-17007
      Saquinavir(Ro 31-8959) is an HIV Protease inhibitor used in antiretroviral therapy. MedChem Express http://www.medchemexpress.com/Terutroban.html, HY-17007
      Saquinavir(Ro 31-8959) is an HIV Protease inhibitor used in antiretroviral therapy. ;IC50 Value: ;Target: HIV ProteaseSaquinavir is a protease inhibitor. Proteases are enzymes that cleave protein molecules into smaller fragments. HIV protease is vital for both viral replication within the cell and release of mature viral particles from an infected cell. Saquinavir binds to the active site of the viral protease and prevents cleavage of viral polyproteins, preventing maturation of the virus. Saquinavir inhibits both HIV-1 and HIV-2 proteases.Studies have also looked at Saquinavir as a possible anti-cancer agent. MedChem Express HY-17007

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1015.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.3±3.0 kJ/mol
Flash Point: 567.7±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 115.19
ACD/KOC (pH 5.5): 593.20
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 769.12
ACD/KOC (pH 7.4): 3960.67
Polar Surface Area: 167 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 553.9±3.0 cm3

Click to predict properties on the Chemicalize site


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