Basic information
- Standard SMILES
COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)c3ccccc3)cc2)c2nc(OCOC(=O)C(C)(C)C(=O)OCC(C)(C)C)n(-c3ncccn3)n2)c1- InChIKey
ZLSMWWFGDQEBCW-UHFFFAOYSA-N- Molecular formula
- C41H45FN8O9
- Average molar mass
- 812.8 g/mol
- Monoisotopic mass
- 812.3293532
Names & identifiers
- Preferred name
- 2,2-dimethylmalonic acid 5-{(4-{amino[benzoylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester
- IUPAC
- 1-O-[[5-[[4-(N'-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-(2,2-dimethylpropyl) 2,2-dimethylpropanedioate
Names & synonyms
ZLSMWWFGDQEBCW-UHFFFAOYSA-N2,2-dimethylmalonic acid 5-{(4-{amino[benzoylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester
Database identifiers
- PubChem CID
- 68212873
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
3 records
Linked notes
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