Vaniprevir

CAT: 0013-GTR19154968-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19154968-01Size:50 mg

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Description

A potent, selective, orally available inhibitor of HCV NS3/4A protease with Ki of 0.05 and 0.9 nM for GT1b and 2a protease, respectively.

CAS Number

923590-37-8

Field of Research

Pharmacology & Drug Discovery

Purity

>98%

Smiles

CC ([C@H]1C (=O) N2C[C@@H] (C[C@H]2C (N[C@@]2 (C (NS (C3CC3) (=O) =O) =O) [C@@H] (CC) C2) =O) OC (=O) N2CC3C (C2) =CC=CC=3CCCCC (C) (C) COC (=O) N1) (C) C

Molecular Formula

C38H55N5O9S

Molecular Weight

757.9364

Notes

For research use only.

Chemical Information

Vaniprevir

Vaniprevir has been used in trials studying the treatment and diagnostic of Hepatitis C, Chronic Hepatitis C, Hepatitis C, Chronic, Chronic Hepatitis C Infection, and Chronic Genotype 1 Hepatitis C Virus Infection.

CAS Number	923590-37-8
PubChem CID	24765256
IUPAC Name	(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
Molecular Formula	C38H55N5O9S
Molecular Weight	757.9
XLogP	5.1
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	53
Formal Charge	0
Complexity	1550

SMILES

CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C

InChI

InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1

InChIKey

KUQWGLQLLVFLSM-ONAXAZCASA-N

Chemical Structure

2D Structure

CAS: 923590-37-8

CID: 24765256

Formula: C38H55N5O9S

MW: 757.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	757.9
XLogP3	5.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	757.37204952
Monoisotopic Mass	757.37204952
Topological Polar Surface Area	189 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1550
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
A3908-5	Vaniprevir
A11600-50	Vaniprevir 50mg
A11600-10	Vaniprevir 10mg
A11600-25	Vaniprevir 25mg
A11600-5	Vaniprevir 5mg

Vaniprevir

Chemical Information

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