CAS 1378391-43-5

Chemistry, 1 End Use API, 14 Related Intermediates

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Also known as: 1378391-43-5, L-proline, n-(methoxycarbonyl)-l-valyl-5-methyl-, 3-[2-[[[(2s,4s)-1-[(1,1-dimethylethoxy)carbonyl]-4-(methoxymethyl)-2-pyrrolidinyl]carbonyl]oxy]acetyl]-8,9,10,11-tetrahydro-8-oxo-5h-benzo[d]naphtho[2,3-b]pyran-9-yl ester, (5s)-, Schembl15355427, Ac-29304, Ds-018136, 1-tert-butyl 2-(2-(9-(((2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carbonyl)oxy)-8-oxo-8,9,10,11-tetrahydro-5h-dibenzo[c,g]chromen-3-yl)-2-oxoethyl) (2s,4s)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

Molecular Formula

C₄₄H₅₅N₃O₁₃

Molecular Weight

833.9 g/mol

InChI Key

VIUSEVDFPVOBFC-LDPDKXDZSA-N

1 2D Structure

CAS 1378391-43-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-O-tert-butyl 2-O-[2-[9-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

2.1.2 InChI

InChI=1S/C44H55N3O13/c1-23(2)37(45-42(53)56-8)39(50)47-24(3)9-13-32(47)41(52)59-35-14-11-26-17-31-29-12-10-27(16-28(29)21-57-36(31)18-30(26)38(35)49)34(48)22-58-40(51)33-15-25(20-55-7)19-46(33)43(54)60-44(4,5)6/h10,12,16-18,23-25,32-33,35,37H,9,11,13-15,19-22H2,1-8H3,(H,45,53)/t24-,25-,32-,33-,35?,37-/m0/s1

2.1.3 InChI Key

VIUSEVDFPVOBFC-LDPDKXDZSA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C(=O)OC2CCC3=CC4=C(C=C3C2=O)OCC5=C4C=CC(=C5)C(=O)COC(=O)C6CC(CN6C(=O)OC(C)(C)C)COC

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)OC2CCC3=CC4=C(C=C3C2=O)OCC5=C4C=CC(=C5)C(=O)COC(=O)[C@@H]6C[C@@H](CN6C(=O)OC(C)(C)C)COC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1378391-43-5

2. L-proline, N-(methoxycarbonyl)-l-valyl-5-methyl-, 3-[2-[[[(2s,4s)-1-[(1,1-dimethylethoxy)carbonyl]-4-(methoxymethyl)-2-pyrrolidinyl]carbonyl]oxy]acetyl]-8,9,10,11-tetrahydro-8-oxo-5h-benzo[d]naphtho[2,3-b]pyran-9-yl Ester, (5s)-

3. Schembl15355427

4. Ac-29304

5. Ds-018136

6. 1-tert-butyl 2-(2-(9-(((2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carbonyl)oxy)-8-oxo-8,9,10,11-tetrahydro-5h-dibenzo[c,g]chromen-3-yl)-2-oxoethyl) (2s,4s)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₅N₃O₁₃
Molecular Weight	833.9 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	16
Exact Mass	833.37348882 g/mol
Monoisotopic Mass	833.37348882 g/mol
Topological Polar Surface Area	193 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1630
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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1-tert-Butyl 2-[2-[9-[[[(2S,5S)-1-[(S)-2-(methoxycarbon...

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CAS Number

CAS-1378391-43-5

End Use API

Velpatasvir

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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