Home > Name List By other > (3S,4aS,8aS)-N-tert-butyl-2-[(2R, 3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4- phenylsulfanylbutyl]-3,4,4a,5,6,7,8, ...

CAS No 159989-64-7 , (3S,4aS,8aS)-N-tert-butyl-2-[(2R,
3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-
phenylsulfanylbutyl]-3,4,4a,5,6,7,8,
8a-octahydro-1H-isoquinoline-3-carboxamide

  • Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,
    3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-
    phenylsulfanylbutyl]-3,4,4a,5,6,7,8,
    8a-octahydro-1H-isoquinoline-3-carboxamide
  • Synonyms: VRX496; 1ohr; Nelfinavir Monomethane Sulfonate; Viracept (TN);159989-64-7; Nelfinavir [BAN:INN]; Nelfinavir (INN);(3S,4aS,8aS)-N-tert-butyl-2-[(2R,
    3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-
    phenylsulfanylbutyl]-3,4,4a,5,6,7,8,
    8a-octahydro-1H-isoquinoline-3-carboxamide; AG1343;
  • CAS Registry Number:
  • Transport: OTH
  • Melting Point: 567.782
  • Flash Point: 429.7°C
  • Boiling Point: 786.8°C at 760 mmHg
  • Density: 1.22g/cm3
  • Refractive index: 1.618
  • Water Solubility: Insoluble (soluble in lower alcohol)
  • Hazard Symbols: UN NO.
  • Flash Point: 429.7°C
  • Molecular Weight: 567.7824
  • InchiKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
  • InChI: InChI=1S/C32H45N3O4S/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/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)/t22-,23+,26-,27-,29+/m0/s1
  • Molecular Formula: C32H45N3O4S
  • Molecular Structure:CAS No:159989-64-7 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,<br />3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-<br />phenylsulfanylbutyl]-3,4,4a,5,6,7,8,<br />8a-octahydro-1H-isoquinoline-3-carboxamide

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References of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,
3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-
phenylsulfanylbutyl]-3,4,4a,5,6,7,8,
8a-octahydro-1H-isoquinoline-3-carboxamide
Title: Nelfinavir
CAS Registry Number: 159989-64-7
CAS Name: (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide
Synonyms: [3S-(3R*,4aR*,8aR*,2￠S*,3￠S*)]-2-[2￠-hydroxy-3￠-phenylthiomethyl-4￠-aza-5￠-oxo-5￠-(2￠￠-methyl-3￠￠-hydroxyphenyl)pentyl]decahydroisoquinoline-3-N-t-butylcarboxamide
Manufacturers' Codes: AG-1346
Molecular Formula: C32H45N3O4S
Molecular Weight: 567.78
Percent Composition: C 67.69%, H 7.99%, N 7.40%, O 11.27%, S 5.65%
Literature References: HIV protease inhibitor. Prepn: B. A. Dressman et al., WO 9509843; eidem, US 5484926 (1995, 1996 both to Agouron). Physical properties: M. Longer et al., J. Pharm. Sci. 84, 1090 (1995). HIV protease inhibition and antiviral activity: A. K. Patick et al., Antimicrob. Agents Chemother. 40, 292 (1996). Preclinical pharmacokinetics and tissue distribution: B. V. Shetty et al., ibid. 110. Review of pharmacology and clinical efficacy in HIV infection: A. Bardsley-Elliot, G. L. Plosker et al., Drugs 59, 581-620 (2000).
Properties: White foam. [a]D -119.23° (c = 0.26 in methanol). pKa1 6.0; pKa2 11.06. Log P (octanol/water): 4.1. Practically insol in water.
pKa: pKa1 6.0; pKa2 11.06
Optical Rotation: [a]D -119.23° (c = 0.26 in methanol)
Log P: Log P (octanol/water): 4.1
 
Derivative Type: Methanesulfonate
CAS Registry Number: 159989-65-8
Synonyms: Nelfinavir mesylate
Manufacturers' Codes: AG-1343
Trademarks: Viracept (Agouron)
Molecular Formula: C32H45N3O4S.CH3SO3H
Molecular Weight: 663.89
Percent Composition: C 59.70%, H 7.44%, N 6.33%, O 16.87%, S 9.66%
Properties: White powder. pKa -1.20. Soly (mg/ml): 4.5 in water; 2.6 in 0.1N HCl. Soly (mg/g): 70 in glycerin; >100 in propylene glycol; >200 in PEG 400. Very sol in methanol, ethanol, acetonitrile. Practically insol in soybean oil, mineral oil.
pKa: pKa -1.20
 
Therap-Cat: Antiviral.
Keywords: Antiviral; Peptidomimetics; HIV Protease Inhibitor.