Name: Name:(1R,2R)-N-[[[6-(2-Carboxy-2,3-dihydro-1H-isoindol-4-yl)-2,2-dimethylhexyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethylcyclopropanecarboxamide (1-2)-lactone
Brand: Angene
SKU: AG00GU79
Rating: 90 (10 reviews)

(1R,2R)-N-[[[6-(2-Carboxy-2,3-dihydro-1H-isoindol-4-yl)-2,2-dimethylhexyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethylcyclopropanecarboxamide (1-2)-lactone

CAS No.:

923590-37-8

Catalog Number:

AG00GU79

Molecular Formula:

C38H55N5O9S

Molecular Weight:

757.9364

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Product Description

Catalog Number:

AG00GU79

Chemical Name:

CAS Number:

923590-37-8

Molecular Formula:

C38H55N5O9S

Molecular Weight:

757.9364

MDL Number:

MFCD27987919

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

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

InChI Key:

KUQWGLQLLVFLSM-ONAXAZCASA-N

SMILES:

CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

UNII:

CV3X74AO1H

Properties

Complexity:

1550

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

757.372g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

757.944g/mol

Monoisotopic Mass:

757.372g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

189A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.1

Literature

Title	Journal
Synthesis of the HCV protease inhibitor Vaniprevir (MK-7009) using ring-closing metathesis strategy.	The Journal of organic chemistry 20120420
Differential efficacy of protease inhibitors against HCV genotypes 2a, 3a, 5a, and 6a NS3/4A protease recombinant viruses.	Gastroenterology 20110901
Emerging therapeutic options in hepatitis C virus infection.	The American journal of managed care 20110301
Susceptibility of treatment-naive hepatitis C virus (HCV) clinical isolates to HCV protease inhibitors.	Antimicrobial agents and chemotherapy 20101201
Discovery of vaniprevir (MK-7009), a macrocyclic hepatitis C virus NS3/4a protease inhibitor.	Journal of medicinal chemistry 20100325
MK-7009, a potent and selective inhibitor of hepatitis C virus NS3/4A protease.	Antimicrobial agents and chemotherapy 20100101
Novel P2-P4 macrocyclic inhibitors of HCV NS3/4A protease by P3 succinamide fragment depeptidization strategy.	Bioorganic & medicinal chemistry letters 20100101

Properties