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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H38N4O7
Molecular Weight 554.6346
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-

SMILES

[H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N3C[C@@]([H])(C[C@H]3C(O)=O)OC4=NC5=CC(OC)=CC=C5N=C4CCCCC2)C(C)(C)C

InChI

InChIKey=IVROMYPOGKZNLP-FDOFPDFBSA-N
InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1

HIDE SMILES / InChI
Molecular Formula C29H38N4O7
Molecular Weight 554.6346
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Description

MK-5172 (Grazoprevir) intermediate. Grazoprevir is a second generation NS3/4A protease inhibitor approved in the EU and the USA for the treatment of hepatitis C virus (HCV) genotypes 1 and 4 infections in adult patients in combination with elbasvir (C virus (HCV) NS5A inhibitor) as the fixed-dose combination product Zepatier with or without ribavirin.

Originator

Merck
216
Curator's Comment: # Merck

Approval Year

Unknown
139594
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Dec 16 03:08:13 GMT 2023
Edited
by admin
on Sat Dec 16 03:08:13 GMT 2023
Record UNII
RU4QU6O6X6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-
Common Name English
8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-, (1AR,5S,8S,10R,22AR)-
Common Name English
Code System Code Type Description
PUBCHEM
46930991
Created by admin on Sat Dec 16 03:08:13 GMT 2023 , Edited by admin on Sat Dec 16 03:08:13 GMT 2023
PRIMARY
FDA UNII
RU4QU6O6X6
Created by admin on Sat Dec 16 03:08:13 GMT 2023 , Edited by admin on Sat Dec 16 03:08:13 GMT 2023
PRIMARY
CAS
1206524-85-7
Created by admin on Sat Dec 16 03:08:13 GMT 2023 , Edited by admin on Sat Dec 16 03:08:13 GMT 2023
PRIMARY
EPA CompTox
DTXSID20152954
Created by admin on Sat Dec 16 03:08:13 GMT 2023 , Edited by admin on Sat Dec 16 03:08:13 GMT 2023
PRIMARY
Related Record Type Details
Structure of 5-(1,1-DIMETHYLETHYL)-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-TETRADECAHYDRO-14-METHOXY-3,6-DIOXO-8H-7,10-METHANOCYCLOPROPA(18,19)(1,10,3,6)DIOXADIAZACYCLONONADECINO(11,12-B)QUINOXALINE-8-CARBOXYLIC ACID, (1AR,5S,8S,10R,22AR)-
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