(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide

Basic Information

$(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide$

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CAS Number

1350514-68-9

Molecular Formula

C38H50N6O9S

Molecular Weight

766.92 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

Solubility

Insuluble (2.6E-4 g/L) (25 ºC),

SMILES

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COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C

InChI

1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

InChIKey

OBMNJSNZOWALQB-NCQNOWPTSA-N

LogP

3.3019000000000034

Topological Polar Surface Area

195.21999999999997 Å²

Hydrogen Bond Donor/Acceptor

3 / 15

Complexity

1580

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

MK5172
Grazoprevir
MK-5172
(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide
CS-1374
UNII-8YE81R1X1J
(1R,2S)-N-[[[(1R,2R)-2-[5-(3-Hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide cyclic (1→2)-ether
MK 5172
8YE81R1X1J
Grazoprevir [INN]
Grazoprevir anhydrous
OBMNJSNZOWALQB-NCQNOWPTSA-N

MDL Number

MFCD25976700

FAQ

What is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (CAS: 1350514-68-9)?

This compound is a complex organic molecule with a unique structure. It contains a ter-butyl group, a cyclopropane sulfone, and an azapentacyclo ring system. This compound exhibits specific chemical properties and characteristics, making it suitable for various applications in pharmaceuticals and research.

What are the main uses of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (CAS: 1350514-68-9)?

This compound is primarily used in pharmaceutical research for developing new drugs. It is also utilized in chemical synthesis and as a reagent in organic chemistry.

Is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (CAS: 1350514-68-9) safe?

This compound is considered safe under proper handling procedures. It should be used with appropriate safety measures, including proper ventilation and personal protective equipment to avoid inhalation, skin contact, or ingestion. Storage and disposal should follow strict guidelines to prevent environmental contamination.

How should (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.0^{3,12}.0^{5,10}.0^{18,20}]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (CAS: 1350514-68-9) be stored?

This compound should be stored in a cool, dry, and well-ventilated area away from direct sunlight and sources of ignition. It should be kept in a tightly sealed container to prevent moisture and light exposure. The container should be labeled appropriately and stored in a secure location, accessible only to trained personnel.