Telaprevir

CAT: 1568-C07879-03Size: 50 mgDry Ice: YesHazardous: No

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CAT#:1568-C07879-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

402957-28-2

Synonyms

LY-570310, MP-424, VX-950

SKU

C07879-5mg

Target

HCV Protease

Applications

Proteases

Smiles

CCCC (C (=O) C (=O) NC1CC1) NC (=O) C2C3CCCC3CN2C (=O) C (C (C) (C) C) NC (=O) C (C4CCCCC4) NC (=O) C5=NC=CN=C5

Molecular Formula

C36H53N7O6

Additionnal Information

Telaprevir is an HCV NS3-4A serine protease inhibitor with IC50 of 0.35 μM.

Storage Conditions

2 years -80 in solvent

Chemical Information

Telaprevir

Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide 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 an oligopeptide, a cyclopentapyrrole, a member of pyrazines and a member of cyclopropanes.

CAS Number	402957-28-2
PubChem CID	3010818
IUPAC Name	(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Molecular Formula	C36H53N7O6
Molecular Weight	679.8
XLogP	4.2
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Heavy Atom Count	49
Formal Charge	0
Complexity	1240

SMILES

CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5

InChI

InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

InChIKey

BBAWEDCPNXPBQM-GDEBMMAJSA-N

Chemical Structure

2D Structure

CAS: 402957-28-2

CID: 3010818

Formula: C36H53N7O6

MW: 679.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	679.8
XLogP3	4.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	679.40573244
Monoisotopic Mass	679.40573244
Topological Polar Surface Area	180 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
B1235-25	Telaprevir

Telaprevir

Chemical Information

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