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Boceprevir

CAT: 0957-S3733-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S3733-01Size:5 mg
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Description
Boceprevir (EBP 520, SCH 503034) is an oral, direct acting hepatitis C virus (HCV) protease inhibitor with Ki value of 14 nM for NS3. It is used in combination with other antiviral agents in the treatment of chronic hepatitis C, genotype 1.
CAS Number
394730-60-0
Synonyms
EBP 520, SCH 503034
Target
HCV Protease
Activity
Proteases
Molecular Formula
C27H45N5O5
Storage Conditions
2 years -80 in solvent

Chemical Information

Boceprevir

Boceprevir is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a peptidomimetic and a hepatitis C protease inhibitor. It is a member of ureas and a tripeptide.

CAS Number394730-60-0
PubChem CID10324367
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC27H45N5O5
Molecular Weight519.7
XLogP3.1
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity959
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
InChI
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
InChIKey
LHHCSNFAOIFYRV-DOVBMPENSA-N
Chemical Structure
2D Structure
2D structure of Boceprevir
CAS: 394730-60-0
CID: 10324367
Formula: C27H45N5O5
MW: 519.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.7
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass519.34206955
Monoisotopic Mass519.34206955
Topological Polar Surface Area151 Ų
Heavy Atom Count37
Formal Charge0
Complexity959
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3261-10Boceprevir

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