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Nelfinavir mesylate

CAT: 0013-GTR19168797-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168797-01Size:5 mg
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Description
Nelfinavir Mesylate (Viracept) is a potent small molecule HIV-1 protease inhibitor with a Ki of 2 nM. It is widely used in biochemical and antiviral research, including in vitro enzyme assays and studies of HIV replication, and has been investigated in vivo for its antiretroviral effects and potential in cancer research.
CAS Number
159989-65-8
Product Name Alternative
AG-1343
Field of Research
Cell Biology
Purity
>98%
Bioactivity
HIV protease inhibitor
Form
Powder
Solubility
Soluble in DMSO (up to 70 mg/ml)
Smiles
Cc1c (cccc1O) C (=O) N[C@@H] (CSc1ccccc1) [C@@H] (CN1C[C@H]2CCCC[C@H]2C[C@H]1C (=O) NC (C) (C) C) O.CS (=O) (=O) O
Molecular Formula
C32H45N3O4S • CH3SO3H
Molecular Weight
663.9
Storage Conditions
-20°C
Notes
For research use only.
Other Product Names
(3S,4aS,8aS) -N- (1,1-Dimethylethyl) decahydro-2-[ (2R,3R) -2-hydroxy-3-[ (3-hydroxy-2-methylbenzoyl) amino]-4- (phenylthio) butyl]-3-isoquinolinecarboxamide methanesulfonate

Chemical Information

Nelfinavir Mesylate

Nelfinavir mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as an antineoplastic agent and a HIV protease inhibitor. It contains a nelfinavir(1+).

CAS Number159989-65-8
PubChem CID64142
IUPAC 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;methanesulfonic acid
Molecular FormulaC33H49N3O7S2
Molecular Weight663.9
Topological Polar Surface Area190
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity922
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
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
InChIKey
NQHXCOAXSHGTIA-SKXNDZRYSA-N
Chemical Structure
2D Structure
2D structure of Nelfinavir Mesylate
CAS: 159989-65-8
CID: 64142
Formula: C33H49N3O7S2
MW: 663.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass663.30119326
Monoisotopic Mass663.30119326
Topological Polar Surface Area190 Ų
Heavy Atom Count45
Formal Charge0
Complexity922
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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