chempirical

Dabigatran ethyl ester

C27H29N7O3CAS 429658-95-7499.58 g/mol

Open in Covalent MOL file
OONNONNNHNHNH2
AmideAmidineEsterSecondary amine

Properties

Molecular formula
C27H29N7O3
Molar mass
499.58 g/mol
Exact mass
499.2332 Da
logP
3.46Crippen estimate
Polar surface area
139.2 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
10

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
429658-95-7
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
InChIKey
BGLLICFSSKPUMR-UHFFFAOYSA-N
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)

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Names and synonyms

1 names
  • Dabigatran ethyl acoh salt

Work with Dabigatran ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate211915-84-379 % similar Dabigatran211914-51-178 % similar Dabigatran etexilate211915-06-974 % similar Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate1408238-40-373 % similar Dabigatran etexilate mesylate872728-81-967 % similar N-(3-Amino-4-(methylamino)benzoyl)-N-2-pyridinyl-beta-alanine ethyl ester212322-56-056 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-540 % similar Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-638 % similar

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

Elsewhere

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