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Also known as: 429658-95-7, Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate, Dabigatran (ethyl ester), Bibr-951cl, Bibr 951, Bibr-951
Molecular Formula
C27H29N7O3
Molecular Weight
499.6  g/mol
InChI Key
BGLLICFSSKPUMR-UHFFFAOYSA-N
FDA UNII
KJ4EH9410G

CAS 429658-95-7
1 2D Structure

CAS 429658-95-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
2.1.2 InChI
InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
2.1.3 InChI Key
BGLLICFSSKPUMR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
2.2 Other Identifiers
2.2.1 UNII
KJ4EH9410G
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 429658-95-7

2. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

3. Dabigatran (ethyl Ester)

4. Bibr-951cl

5. Bibr 951

6. Bibr-951

7. Bibr0951

8. Kj4eh9410g

9. Chembl1231568

10. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

11. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

12. 3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic Acid Ethyl Ester

13. Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate

14. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo(d)imidazole-5-carboxamido)propanoate

15. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-beta-alaninate

16. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

17. Unii-kj4eh9410g

18. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-2-pyridinyl-beta-alaninate

19. Schembl3027080

20. Amy4166

21. Dtxsid40332231

22. Bcp12049

23. Zinc2043398

24. Bdbm50403047

25. Mfcd16294325

26. Stl450914

27. Akos015999747

28. Ncgc00378882-01

29. Ac-27058

30. Hy-17378

31. Db-070379

32. Ft-0765582

33. I11699

34. Q27282281

35. .beta.-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

36. 1-methyl-2-[n-[4-amidinophenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

37. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

38. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxy Carbonylethyl)amide

39. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

40. 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate Hydrochloride

41. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoat

42. Ethyl 3-{[(2-[{(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

43. Ethyl 3-{[(2-{[(4-{carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

44. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-.beta.-alaninate

45. Ethyl3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

46. N-(2-pyridyl)-n-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-(amino(imino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxamide

47. N-2-4-(aminoiminomethyl)phenylaminomethyl-1-methyl-1h-benzimidazol-5-ylcarbonyl-n-2-pyridinyl-beta-alanine Ethyl Ester

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 499.6 g/mol
Molecular Formula C27H29N7O3
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass499.23318781 g/mol
Monoisotopic Mass499.23318781 g/mol
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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