Dabigatran etexilate mesylate

C₃₅H₄₅N₇O₈SCAS 872728-81-9723.85 g/mol

Open in Covalent MOL file

Amide Amidine Ester Secondary amine Sulfonic acid

Properties

Molecular formula: C₃₅H₄₅N₇O₈S
Molar mass: 723.85 g/mol
Exact mass: 723.3050 Da
logP: 5.11Crippen estimate
Polar surface area: 208.4 Å²
H-bond donors / acceptors: 3 / 10
Rotatable bonds: 15

Identifiers

CAS number

872728-81-9

SMILES

CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O

InChIKey

XETBXHPXHHOLOE-UHFFFAOYSA-N

InChI

InChI=1S/C34H41N7O5.CH4O3S/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;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)

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Names and synonyms

5 names

β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, methanesulfonate (1:1)
Dabigatran etexilate methanesulfonate
β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monomethanesulfonate
Pradaxa
BIBR 1048MS

Work with Dabigatran etexilate mesylate

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Similar compounds

Dabigatran etexilate211915-06-990 % similar Dabigatran211914-51-154 % similar N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester212322-56-042 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-533 % similar Gabexate mesilate56974-61-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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