CAS 1007882-23-6

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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