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Nelfinavir

Molecular FormulaC₃₂H₄₅N₃O₄S
Average mass567.782 Da
Monoisotopic mass567.313049 Da
ChemSpider ID57718

- 5 of 5 defined stereocentres

More details:

Featured data source

Names and Synonyms
Database ID(s)

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]

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3-Isoquinolinecarboximidic acid, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[[(1E)-hydroxy(3-hydroxy-2-methylphenyl)methylene]amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)- [ACD/Index Name]

Acide (3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-{(E)-[hydroxy(3-hydroxy-2-méthylphényl)méthylène]amino}-4-(phénylsulfanyl)butyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboximidique [French] [ACD/IUPAC Name]

HO3OGH5D7I

MFCD01938163

nelfinavir [French] [INN]

nelfinavir [Spanish] [INN]

Nelfinavir [INN] [Wiki]

nelfinavirum [Latin] [INN]

(3S-(2(2S*,3S*),3α,4aβ,8aβ))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide

(3s,4as,8as)-n-(1,1-dimethylethyl)decahydro-2-((2r,3r)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoQUINOLINEcarboxamide

(3S,4aS,8aS)-N-(tert-butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

[159989-64-7] [RN]

1217629-70-3 [RN]

159989-64-7 (free base)

159989-65-8 [RN]

2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-α,4a-β,8a-β))-

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2- methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-

3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3α,4aβ,8aβ]]-

AG 1341

AG1341

AG-1341

AG1343

AG1346

Di(1-adamantyl)(benzyl)phosphine

Di(adamantan-1-yl)(benzyl)phosphine [ACD/IUPAC Name]

KS-1089

N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3α,4aβ,8aβ))-

NCGC00090782-03

NCGC00090782-04

Nelfinavir [INN:BAN] [INN]

Nelfinavir free base

NELFINAVIR-D3

nelfinavirum

NFV

NLF

UNII:HO3OGH5D7I

UNII-HO3OGH5D7I

Viracept [Trade name] [Wiki]

Viracept;AG 1341;AG-1341;AG1341

VRX496

нелфинавир [Russian]

نالفينافير [Arabic]

奈非那韦 [Chinese]

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

7494 [DBID]

AG 1346 [DBID]

AIDS028590 [DBID]

AIDS-028590 [DBID]

AIDS106820 [DBID]

AIDS-106820 [DBID]

C07257 [DBID]

PubChem Substance ID 329831176 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  349.84 °C Jean-Claude Bradley Open Melting Point Dataset 16453
- Experimental Solubility:
  
  in DMSO > 10 mM MedChem Express HY-15287

Miscellaneous

Safety:

J05AE04 Wikidata Q423366

Chemical Class:

Bio Activity:

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

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

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Nelfinavir

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Experimental Melting Point:

Experimental Solubility:

Safety:

Chemical Class:

Bio Activity:

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