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Nelfinavir mesylate

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Name

Nelfinavir mesylate

EINECS
CAS No. 159989-65-8 Density
Solubility Melting Point 131-135 °C
Formula C32H45N3O4S.CH4O3S Boiling Point 786.8 °C at 760 mmHg
Molecular Weight 663.89 Flash Point 429.7 °C
Transport Information Appearance white powder
Safety Risk Codes
Molecular Structure Molecular Structure of 159989-65-8 (Nelfinavir mesylate) Hazard Symbols
Synonyms

Nelfinavir nesylate;[(3S-(3R*,4aR*,8aR*,2S*,3S*)]-2-[2-Hydroxy-3-phenylthiomethyl-4-aza-5-oxo-5-(2-methyl-3-hydroxy-phenyl)pentyl]-decahydroisoquinoline-3-N-t-butylcarboxamide methanesulfonic acid);3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-;Nelfinavir mesylate (USAN);3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-, monomethanesulfonate (salt);Nelfinavir mesilate (JAN);(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;NLF;AG1343 (*Mesylate salt*);(3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide;AG 1343;Nelfinavir [INN:BAN];3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-;3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2(2,S*,3S*),3-alpha,4a-beta,8a-beta))-, monomethanesulfonate (salt);Viracept (TN);N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-;(3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide mesylate;

 

Nelfinavir mesylate Specification

The Nelfinavir mesylate, with the CAS registry number 159989-65-8, is also known as 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-. It belongs to the product categories of Active Pharmaceutical Ingredients; Anti-viral Compounds; Anti-virals; Inhibitors; Intermediates & Fine Chemicals; Non-nucleoside Reverse Transcriptase; Pharmaceuticals; Nelfinavir; Pfizer compounds. This chemical's molecular formula is C32H45N3O4S.CH4O3S and molecular weight is 663.89. What's more, its systematic name is (3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide methanesulfonate (1:1). Its classification codes are: (1)Antiviral; (2)Drug / Therapeutic Agent; (3)Protease inhibitor. It is a potent and orally bioavailable human immunodeficiency virus HIV-1 protease inhibitor and is being widely prescribed in combination with HIV reverse transcriptase inhibitors for the treatment of HIV infection. 

Physical properties of Nelfinavir mesylate are: (1)ACD/LogP: 6.976; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.36; (4)ACD/LogD (pH 7.4): 6.79; (5)ACD/BCF (pH 5.5): 2866.75; (6)ACD/BCF (pH 7.4): 76882.42; (7)ACD/KOC (pH 5.5): 3611.14; (8)ACD/KOC (pH 7.4): 96845.88; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 87.62 Å2; (13)Flash Point: 429.7 °C; (14)Enthalpy of Vaporization: 120.06 kJ/mol; (15)Boiling Point: 786.8 °C at 760 mmHg; (16)Vapour Pressure: 4.38E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C.O=C(c1cccc(O)c1C)N[C@@H](CSc2ccccc2)[C@H](O)CN4[C@H](C(=O)NC(C)(C)C)C[C@@H]3CCCC[C@@H]3C4
(2)Std. InChI: InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
(3)Std. InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 500mg/kg (500mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 3395, 1998.
rat LD oral > 500mg/kg (500mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 3395, 1998.

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