Pmc Isochem

CAS 1378391-43-5

Chemistry, 1 End Use API, 6 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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CAS Number

50890-96-5

End Use API

Velpatasvir

About the Company

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, ...

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, active pharmaceutical ingredients and functional excipients for pharmaceutical and personal care companies worldwide. Its business includes research, product and process development, pilot-scale, industrial production and regulatory approvals support. It adds value to its clients' intellectual property through constant innovation in manufacturing techniques throughout the product life cycle. PMC Isochem's facilities are located within 60 miles of Paris and are all US FDA-audited plants.