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Also known as: N-[2-[4-[n-(hexyloxycarbonyl)amidino]phenylaminomethyl]-1-methyl-1h-benzimidazol-5-ylcarbonyl]-n-(2-pyridyl)-beta-alanine ethyl ester, Rabigatran etexilate, Bibr1048, Bcpp000269, Bibr-1048 - dabigatran etexilate, Akos015900928
Molecular Formula
C34H41N7O5
Molecular Weight
627.7  g/mol
InChI Key
KSGXQBZTULBEEQ-UHFFFAOYSA-N

CAS 211915-06-9
1 2D Structure

CAS 211915-06-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
2.1.2 InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
2.1.3 InChI Key
KSGXQBZTULBEEQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
2.1.5 Isomeric SMILES
CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. N-[2-[4-[n-(hexyloxycarbonyl)amidino]phenylaminomethyl]-1-methyl-1h-benzimidazol-5-ylcarbonyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

2. Rabigatran Etexilate

3. Bibr1048

4. Bcpp000269

5. Bibr-1048 - Dabigatran Etexilate

6. Akos015900928

7. Am81239

8. Bcp9000578

9. Bs-1001

10. Ncgc00390544-02

11. Ab01563294_01

12. 915b069

13. Q-102504

14. Hexyl2-(4-(((5-((3-ethoxy-3-oxopropyl)(pyridin-2-yl)carbamoyl)-1-methyl-1h-benzo[d]imidazol-2-yl)methyl)amino)benzylidene)hydrazinecarboxylate

2.3 Create Date
2006-04-28
3 Chemical and Physical Properties
Molecular Weight 627.7 g/mol
Molecular Formula C34H41N7O5
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Exact Mass627.31691743 g/mol
Monoisotopic Mass627.31691743 g/mol
Topological Polar Surface Area154 Ų
Heavy Atom Count46
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Information
1 of 1  
Drug NamePRADAXA
Active IngredientDABIGATRAN ETEXILATE MESYLATE
CompanyBOEHRINGER INGELHEIM (Application Number: N022512. Patents: 6087380, 7866474, 7932273, 9034822)

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