ChemSpider 2D Image | Nelfinavir | C32H45N3O4S

Nelfinavir

  • Molecular FormulaC32H45N3O4S
  • Average mass567.782 Da
  • Monoisotopic mass567.313049 Da
  • ChemSpider ID57718
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-[(3-hydroxy-2-méthylbenzoyl)amino]-4-(phénylsulfanyl)butyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(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 [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-{(E)-[hydroxy(3-hydroxy-2-methylphenyl)methylen]amino}-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboximidsäure [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-{(E)-[hydroxy(3-hydroxy-2-methylphenyl)methylene]amino}-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboximidic acid [ACD/IUPAC Name]
(3S,4aS,8aS)-N-tert-Butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide
[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
[3S-[2(2S*,3S*),3a,4ab,8ab]]-N-(1,1-Dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide
159989-64-7 [RN]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)- [ACD/Index Name]
More...

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

AG 1346 [DBID]
AIDS028590 [DBID]
AIDS-028590 [DBID]
AIDS106820 [DBID]
AIDS-106820 [DBID]
C07257 [DBID]
NSC722664 (MESYLATE SALT) [DBID]
PubChem Substance ID 329831176 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J05AE04 Wikidata Q423366
    • Chemical Class:

      An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. ChEBI CHEBI:7496
    • Bio Activity:

      Anti-infection MedChem Express HY-15287
      Anti-infection; Metabolism/Protease; MedChem Express HY-15287
      HIV MedChem Express HY-15287
      HIV HIV Protease MedChem Express HY-15287
      Nelfinavir(AG-1341) is a potent and orally bioavailable human immunodeficiency virus HIV-1 protease inhibitor (Ki=2 nM) and is widely prescribed in combination with HIV reverse transcriptase inhibitors for the treatment of HIV infection. MedChem Express HY-15287

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

Density: 1.2±0.1 g/cm3
Boiling Point: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.7±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 4166.22
ACD/KOC (pH 5.5): 9928.60
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12107.67
ACD/KOC (pH 7.4): 28854.00
Polar Surface Area: 127 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 463.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement