CAS 211915-07-0 O-Octyl Dabigatran Ethyl Ester (HCID 140409595)

Substructure search Find similar structures

Basic information

CAS: 211915-07-0
Standard SMILES: CCCCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: HEJZABCHPVKGHZ-UHFFFAOYSA-N
Molecular formula: C36H45N7O5
Average molar mass: 655.8 g/mol
Monoisotopic mass: 655.34821756

Names & identifiers

Preferred name: O-Octyl Dabigatran Ethyl Ester
IUPAC: ethyl 3-[[1-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
English name: β-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
Molecular formula: C36H45N7O5
Molecular weight: 655.8

Names & synonyms

211915-07-0O-Octyl Dabigatran Ethyl EsterM6JYH92LPBO-OctylDabigatranEthylEsterSCHEMBL6781620beta-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl esterN-[[2-[[[4-[Imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine ethyl esterO-Octyl Dabigatran Ethyl Ester; ss-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester; Ethyl 3-[[1-Methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl](pyridiDabigatran Impurity 81β-Alanine, N-[[2-[[[4-[imino[[(octyloxy)carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester

Database identifiers

CAS: 211915-07-0

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 152 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 20
Heavy atoms: 48
Formal charge: 0
Complexity: 1,020

Physicochemical properties

Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
pka: 9.83 · 9.83±0.46(Predicted)
FDA UNII: 6 JYH92LPB · M6JYH92LPB

Chemistry & industry

Applications

UsesIsotope labelled O-Octyl Dabigatrian Ethyl Ester is an impurity of Dabigatran (D100090) Ethyl Ester, a nonpeptide, direct thrombin inhibitor. Antithrombotic.