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(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-N-[(1R,2S)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-propan-2-ylcyclopropyl]-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-, Hepatitis C virus serine protease, NS3/NS4A inhibitor

Molecular Weight: 861
PubChem CID: 122197547

In stock

Item Number

R671324

Grouped product items
SKU	Size	Availability	Price	Qty
R671324-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

Basic Description

Synonyms	CHEMBL3707372
Action Type	INHIBITOR
Mechanism of action	Hepatitis C virus serine protease, NS3/NS4A inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Peptides
        Level6 Cyclic peptides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Peptides
Direct Parent	Cyclic peptides
Alternative Parents	Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Quinoxalines Pyrrolidinecarboxamides Anisoles Alkyl aryl ethers Pyrazines Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Heteroaromatic compounds Lactams Secondary carboxylic acid amides Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organofluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Diazanaphthalene - Alpha-amino acid or derivatives - Quinoxaline - Anisole - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyrazine - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Pyrrolidine - Carbamic acid ester - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Oxacycle - Organooxygen compound - Organosulfur compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-N-[(1R,2S)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-propan-2-ylcyclopropyl]-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-
INCHI	InChI=1S/C42H58F2N6O9S/c1-9-25-30-21-50(31(25)34(51)48-41(20-26(41)22(2)3)37(53)49-60(55,56)40(7)16-17-40)36(52)33(39(4,5)6)47-38(54)59-29-18-23(29)12-10-11-15-42(43,44)32-35(58-30)46-28-19-24(57-8)13-14-27(28)45-32/h13-14,19,22-23,25-26,29-31,33H,9-12,15
InChIKey	MKDALIOACIEUJM-XCFCBFDASA-N
Smiles	CCC1C2CN(C1C(=O)NC3(CC3C(C)C)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)C(NC(=O)OC5CC5CCCCC(C6=NC7=C(C=C(C=C7)OC)N=C6O2)(F)F)C(C)(C)C
Isomeric SMILES	CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(C)C)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(C6=NC7=C(C=C(C=C7)OC)N=C6O2)(F)F)C(C)(C)C
PubChem CID	122197547
Molecular Weight	861

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