Pmc Isochem

CAS 1007882-23-6

Chemistry, 1 End Use API, 9 Related Intermediates

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Also known as: 1007882-23-6, Hcv-in-30, (2s,2's)-di-tert-butyl 2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1h-imidazole-5,2-diyl))bis(pyrrolidine-1-carboxylate), Cid 24898407, Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate, (2s,2's)-2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic acid 1,1'-bis(1,1-dimethylethyl) ester

Molecular Formula

C₃₆H₄₄N₆O₄

Molecular Weight

624.8 g/mol

InChI Key

WPMTYMFNINZZHE-KYJUHHDHSA-N

1 2D Structure

CAS 1007882-23-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-21-27(39-31)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-22-38-32(40-28)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-18,21-22,29-30H,7-10,19-20H2,1-6H3,(H,37,39)(H,38,40)/t29-,30-/m0/s1

2.1.3 InChI Key

WPMTYMFNINZZHE-KYJUHHDHSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1007882-23-6

2. Hcv-in-30

3. (2s,2's)-di-tert-butyl 2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1h-imidazole-5,2-diyl))bis(pyrrolidine-1-carboxylate)

4. Cid 24898407

5. Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate

6. (2s,2's)-2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic Acid 1,1'-bis(1,1-dimethylethyl) Ester

7. 1-pyrrolidinecarboxylic Acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-, 1,1'-bis(1,1-dimethylethyl) Ester, (2s,2's)-

8. Schembl753302

9. Chembl3128081

10. Amy8889

11. Dtxsid401045122

12. Mfcd28404669

13. Zinc59181229

14. Akos032949640

15. Ac-28959

16. Ds-10996

17. Hy-136267

18. Cs-0121089

19. (2s,2's)-1-pyrrolidinecarboxylic Acid,2,2'-([1,1'-biphenyl]-4,4'- Diyldi-1h-imidazole-5,2-diyl)bis-,1,1'-bis(1,1-dimethylethyl) Ester

20. (2s,2's)-2,2'-[(1,1'-biphenyl)-4,4'-diyldi-1h-imidazole-5,2-diyl]bis-1-pyrrolidinecarboxylic Acid ,1,1'-bis(1,1-dimethylethyl) Ester

21. (2s,2s)-2,2-([1,1-biphenyl]-4,4-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic Acid 1,1-bis(1,1-dimethylethyl) Este

22. 1-pyrrolidinecarboxylic Acid,2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-,1,1'-bis(1,1-dimethylethyl)ester,(2s,2's)-

23. Bis(2-methyl-2-propanyl) (2s,2's)-2,2'-[4,4'-biphenyldiylbis(1h-imidazole-5,2-diyl)]di(1-pyrrolidinecarboxylate)

24. Bis(2-methyl-2-propanyl)(2s,2's)-2,2'-[4,4'-biphenyldiylbis(1h-imidazole-4,2-diyl)]di(1-pyrrolidinecarboxylate)

25. Di-tert-butyl (2s,2\'s)-2,2\'-(4,4\'-biphenyldiylbis(1h-imidazole-5,2-diyl))di(1-pyrrolidinecarboxylate)

26. Di-tert-butyl 2,2'-([1,1'-biphenyl]-4,4'-diylbis(1h-imidazole-5,2-diyl))(2s,2's)-bis(pyrrolidine-1-carboxylate)

27. Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-tert-butoxycarbonylpyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate

2.3 Create Date

2008-09-22

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₄N₆O₄
Molecular Weight	624.8 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	624.34240391 g/mol
Monoisotopic Mass	624.34240391 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	962
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

74761-42-5

End Use API

Daclatasvir

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.