chempirical

Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate

C34H40N6O6CAS 1408238-40-3628.73 g/mol

Open in Covalent MOL file
OONHONHNNONOON
AmideCarbamateEsterSecondary amine

Properties

Molecular formula
C34H40N6O6
Molar mass
628.73 g/mol
Exact mass
628.3009 Da
logP
5.63Crippen estimate
Polar surface area
144.8 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
15

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
1408238-40-3
SMILES
CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChIKey
FZKPGDBVPFJTPG-UHFFFAOYSA-N
InChI
InChI=1S/C34H40N6O6/c1-4-6-7-10-21-46-34(44)38-32(42)24-12-15-26(16-13-24)36-23-30-37-27-22-25(14-17-28(27)39(30)3)33(43)40(20-18-31(41)45-5-2)29-11-8-9-19-35-29/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H,38,42,44)

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Names and synonyms

1 names
  • Dabigatran impurity 8

Work with Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate

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

Dabigatran etexilate211915-06-976 % similar Dabigatran ethyl ester429658-95-773 % similar Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate211915-84-371 % similar Dabigatran etexilate mesylate872728-81-969 % similar Dabigatran211914-51-156 % similar N-(3-Amino-4-(methylamino)benzoyl)-N-2-pyridinyl-beta-alanine ethyl ester212322-56-046 % similar Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-636 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-536 % similar

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

Elsewhere

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