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Nelfinavir 1mg

CAT: 0628-A11504-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
159989-64-7

Chemical Information

Nelfinavir

Nelfinavir is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as an antineoplastic agent and a HIV protease inhibitor. It is a member of benzamides, an organic heterobicyclic compound, a member of phenols, a secondary alcohol, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a nelfinavir(1+).

CAS Number159989-64-7
PubChem CID64143
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
Molecular FormulaC32H45N3O4S
Molecular Weight567.8
XLogP5.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity829
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
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
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
Chemical Structure
2D Structure
2D structure of Nelfinavir
CAS: 159989-64-7
CID: 64143
Formula: C32H45N3O4S
MW: 567.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.8
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass567.31307810
Monoisotopic Mass567.31307810
Topological Polar Surface Area127 Ų
Heavy Atom Count40
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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