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Saquinavir mesylate

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Name

Saquinavir mesylate

EINECS N/A
CAS No. 149845-06-7 Density N/A
PSA 229.50000 LogP 5.48810
Solubility N/A Melting Point 241 °C (decomp)
Formula C38H50N6O5.CH4O3S Boiling Point 1015 °C at 760 mmHg
Molecular Weight 766.959 Flash Point 567.7 °C
Transport Information N/A Appearance White crystalline solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 149845-06-7 (Saquinavir mesylate) Hazard Symbols N/A
Synonyms

Butanediamide, N1-(3-(3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (3S-(2(1R*(R*),2S*),3alpha,4aalpha,8aalpha))-;Invirase (TN);(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;Saquinavir mesylate (USP);Invirase;(S)-N-((alphaS)-alpha-((1R)-2-((3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl)-1-hydroxyethyl)phenethyl)-2-quinaldamidosuccinamide monomethanesulfonate (salt);Saquinavir mesylate (AIDS Initiative);(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;Saquinavir mesilate (JAN);Butanediamide, N(sup 1)-(3-(3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-2-((2-quinolinylcarbonyl)amino)-, (3S-(2(1R*(R*),2S*),3alpha,4abeta,8abeta))-, monomethanesulfonate (salt);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)-;Saquinavir [USAN];

Article Data 2

Saquinavir mesylate Specification

The Saquinavir mesylate, with the CAS registry number 149845-06-7, is also known as (S)-N-((alphaS)-alpha-((1R)-2-((3S,4aS,8aS)-3-(tert-Butylcarbamoyl)octahydro-2(1H)-isoquinolyl)-1-hydroxyethyl)phenethyl)-2-quinaldamidosuccinamide monomethanesulfonate (salt). It belongs to the product categories of Active Pharmaceutical Ingredients; Anti-viral Compounds; Anti-virals; Inhibitors; Intermediates & Fine Chemicals; Non-nucleoside Reverse Transcriptase; Pharmaceuticals; Saquinavir. This chemical's molecular formula is C38H50N6O5.CH4O3S and molecular weight is 766.95. What's more, its systematic name is N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-N2-(2-quinolinylcarbonyl)-L-aspartamide methanesulfonate (1:1). Its classification codes are: (1)Antiviral; (2)Protease inhibitor. It is an HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases. 

Physical properties of Saquinavir mesylate are: (1)ACD/LogP: 4.032; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 5.79; (6)ACD/BCF (pH 7.4): 260.25; (7)ACD/KOC (pH 5.5): 31.52; (8)ACD/KOC (pH 7.4): 1417.08; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 106.6 Å2; (13)Flash Point: 567.7 °C; (14)Enthalpy of Vaporization: 155.26 kJ/mol; (15)Boiling Point: 1015 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C.O=C(N)C[C@H](NC(=O)c1nc2c(cc1)cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN5[C@H](C(=O)NC(C)(C)C)C[C@@H]4CCCC[C@@H]4C5
(2)Std. InChI: InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
(3)Std. InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
monkey LD oral > 1680mg/kg (1680mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2183, 1998.
mouse LD intravenous > 20mg/kg (20mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2183, 1998.
mouse LD oral > 5gm/kg (5000mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2183, 1998.
rat LD oral > 5gm/kg (5000mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2183, 1998.

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