CAS 139481-72-4

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Also known as: 139481-72-4, N-trityl candesartan, 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic acid, 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid, 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic acid, Tritylcandesartan

Molecular Formula

C₄₃H₃₄N₆O₃

Molecular Weight

682.8 g/mol

InChI Key

VBMKOTRJWPIKMG-UHFFFAOYSA-N

1 2D Structure

CAS 139481-72-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2.1.2 InChI

InChI=1S/C43H34N6O3/c1-2-52-42-44-38-24-14-23-37(41(50)51)39(38)48(42)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,2,29H2,1H3,(H,50,51)

2.1.3 InChI Key

VBMKOTRJWPIKMG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 139481-72-4

2. N-trityl Candesartan

3. 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

4. 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic Acid

5. 2-ethoxy-1-((2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

6. Tritylcandesartan

7. Schembl498030

8. Dtxsid40437932

9. Bcp12746

10. Mfcd08436154

11. Zinc67664980

12. Akos015896035

13. Ab44950

14. Ac-1477

15. Am90290

16. Cs-w006659

17. Ds-1153

18. (trityl Candesartan)2-ethoxy-1-[[2-(2-triphenyl Methyl)-2h-tetrazole-5-yl](1,1-biphenyl)-4-yl]methyl]benzimidazole-2-carboxylic Acid

19. 1h-benzimidazole-7-carboxylic Acid, 2-ethoxy-1-[[2'-[1-(triphenylmethyl)-1h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

20. Ft-0652450

21. 481t724

22. A807547

23. J-007282

24. 2-ethoxy-1-((2-(1-trityl-1h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylic Acid

25. 2-ethoxy-1-({2'-[1-(triphenylmethyl)-1h-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-1h-1,3-benzodiazole-7-carboxylic Acid

26. 2-ethoxy-1-[[(2 Inverted Exclamation Mark -(1-triphenylmethyl-1h-tetrazol-5-yl)biphenyl-4-yl-)methyl]benzimidazole-7-carboxylicacid

27. 2-ethoxy-1-[[2'-(1-triphenylmethyl-1h-tetrazol-5-yl)biphenyl-4-yl]methyl]-1h-benzimidazole-7-carboxylic Acid

28. 2-ethoxy-1-[[2'-(n-triphenylmethyltetrazol-5-yl)-biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

29. 2-ethoxy-1-[[2'-(n-triphenylmethyltetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

30. 2-ethoxy-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-benzimidazole-7-carboxylic Acid

31. 2-ethoxy-1-[{2'-[1-(trityl)-1h-tetrazol-5-yl]-biphenyl-4-yl}-methyl]-1h-benzimidazole-7-carboxylic Acid

32. 2-ethoxy-1-[2'-[1-(triphenylmethyl)-1h-tetrazole-5-yl]-4-biphenylylmethyl]-1h-benzimidazole-7-carboxylic Acid

33. 2-ethoxy-1-{[2'-(1-trityl-1h-tetrazol-5-yl)-4-biphenylyl]methyl}-1h-benzimidazole-7-carboxylic Acid

34. 2-ethoxy-1-{[2'-(1-trityl-1h-tetrazol-5-yl)biphenyl-4-yl]methyl}-1h-benzimidazole-7-carboxylic Acid

35. 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic Acid;trityl Candesartan

36. 2-ethoxy-l-[[2'-(n-triphenylmethyl-tetrazol-5-yl) Biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₃₄N₆O₃
Molecular Weight	682.8 g/mol
XLogP3	8.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	682.26923897 g/mol
Monoisotopic Mass	682.26923897 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1