Beijing Mesochem Technology

AHPYOCMYPAWXOR-QGJPYHKQSA-N

Chemistry, 5 End Use API, 96 Related Intermediates

Manufacturers/Suppliers

5 Suppliers

5 Suppliers

Also known as: Schembl8205486, Chembl2206975, Cyclohexyl-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-ethoxy-methoxy-dimethyl-dioxo-[?]carboxamide

Molecular Formula

C₄₂H₅₇N₅O₁₀S

Molecular Weight

824.0 g/mol

InChI Key

AHPYOCMYPAWXOR-QGJPYHKQSA-N

1 2D Structure

AHPYOCMYPAWXOR-QGJPYHKQSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

2.1.2 InChI

InChI=1S/C42H57N5O10S/c1-6-27-22-42(27,39(50)46-58(52,53)29-15-16-29)45-37(48)32-19-28-23-47(32)38(49)36(25-12-9-8-10-13-25)44-40(51)56-24-41(3,4)17-11-14-26-18-30-31(20-33(26)54-5)43-35(55-7-2)21-34(30)57-28/h6,18,20-21,25,27-29,32,36H,1,7-17,19,22-24H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t27-,28-,32+,36+,42-/m1/s1

2.1.3 InChI Key

AHPYOCMYPAWXOR-QGJPYHKQSA-N

2.1.4 Canonical SMILES

CCOC1=NC2=C3C=C(CCCC(COC(=O)NC(C(=O)N4CC(CC4C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC

2.1.5 Isomeric SMILES

CCOC1=NC2=C3C=C(CCCC(COC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl8205486

2. Chembl2206975

3. Cyclohexyl-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-ethoxy-methoxy-dimethyl-dioxo-[?]carboxamide

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₇N₅O₁₀S
Molecular Weight	824.0 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	823.38261421 g/mol
Monoisotopic Mass	823.38261421 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1650
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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(1R,2S)-Ethyl 1-amino-2-vinylcyclopropanecarboxylate he...

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CAS Number

CAS-1173807-85-6

End Use API

Simeprevir

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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