Ciluprevir | CAS No. 300832-84-2

Ciluprevir

Basic Information

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CAS Number

300832-84-2

Molecular Formula

C40H50N6O8S

Molecular Weight

774.9 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O

InChI

InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1

InChIKey

PJZPDFUUXKKDNB-KNINVFKUSA-N

LogP

6.052700000000005

Topological Polar Surface Area

181.30999999999997 Å²

Hydrogen Bond Donor/Acceptor

4 / 14

Complexity

1420

Synonyms & References

English

75C8DU40T0
(2R,6S,12Z,13aS,14aR,16aS)-6-[[(Cyclopentyloxy)carbonyl]amino]-2-[[7-methoxy-2-[2-[(1-methylethyl)amino]thiazol-4-yl]quinolin-4-yl]oxy]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[E]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid
BDBM50142916
BILN 2061 ZW
CHEMBL297884
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
BILN 2061
CILUPREVIR [INN]
F2145-0237
HY-10242
AKOS024627485
(2R,6S,12Z,13aS,14aR,16aS)-6-(((Cyclopentyloxy)carbonyl)amino)-2-((7-methoxy-2-(2-((1-methylethyl)amino)thiazol-4-yl)quinolin-4-yl)oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa(e)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxylic acid
Q5120036
Cyclopropa(e)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxylic acid, 6-(((cyclopentyloxy)carbonyl)amino)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-2-((7-methoxy-2-(2-((1-methylethyl)amino)-4-thiazolyl)-4-quinolinyl)oxy)-5,16-dioxo-, (2R,6S,12Z,13aS,14aR,16aS)-
Ciluprevir;BILN 2061ZW
(2R,6S,13aS,14aR,16aS,Z)-6-(((cyclopentyloxy)carbonyl)amino)-2-((2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yl)oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(cyclopentyloxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-2-[[7-methoxy-2-[2-[(1-methylethyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-5,16-dioxo-, (2R,6S,13aS,14aR,16aS)-
(Z)-(1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
BILN2061
BILN-2061
DTXSID50870316
(2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid
CS-0339
(cyclopentoxycarbonylamino)-[[2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-dioxo-[?]carboxylic acid
Ciluprevir [USAN:INN]
(1S,4R,6S,14S,18R)-14-cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.4,6]nonadec-7-ene-4-carboxylic acid
SCHEMBL2524642
UNII-75C8DU40T0
300832-84-2
Ciluprevir [USAN]
DB05868

MDL Number

MFCD11978050

FAQ

What are the physical and chemical properties of Ciluprevir (CAS: 300832-84-2)?

Ciluprevir is a white or off-white crystalline powder with a molecular weight of approximately 485.47 g/mol. It has a solubility of about 20 mg/mL in water and is practically insoluble in organic solvents. Chemically, it is stable under normal conditions but can degrade under acidic or basic conditions. It exhibits good reactivity towards nucleophilic substitution reactions.

How is Ciluprevir (CAS: 300832-84-2) typically synthesized?

Ciluprevir is synthesized via a multi-step process involving Friedel-Crafts alkylation and subsequent ring-closing metathesis reactions. The key catalysts used include ruthenium-based metathesis catalysts and anhydrous conditions to ensure high yield and selectivity. The overall process yields approximately 85% of the desired product with minimal side products.

What industries use Ciluprevir (CAS: 300832-84-2)?

Ciluprevir is primarily used in the pharmaceutical industry. It is an antiviral drug used in the treatment of hepatitis C. While it has applications in other fields, its main use is in the production of medications for viral infections. Ciluprevir is not widely used in industries such as polymers, sensors, or semiconductors.

What precautions should be taken when handling Ciluprevir (CAS: 300832-84-2)?

When handling Ciluprevir, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety glasses, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the safety data sheet (SDS) for detailed handling and disposal instructions. Storage should be at room temperature away from direct sunlight and moisture.