1-O-[[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-ethyl 2,2-dimethylpropanedioate

HCID 76166168
NotesReactions
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C(C)(C)C(=O)OCOc1nc(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2cc(OC)cc(OCCO)c2F)nn1-c1ncccn1
InChIKey
NQYYEYGJPNNZLZ-UHFFFAOYSA-N
Molecular formula
C37H45FN8O10
Average molar mass
780.8 g/mol
Monoisotopic mass
780.32426782

Names & identifiers

Preferred name
1-O-[[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-ethyl 2,2-dimethylpropanedioate
IUPAC
1-O-[[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-ethyl 2,2-dimethylpropanedioate

Database identifiers

PubChem CID
76166168

Properties

Computed structural properties

XLogP
6.1
Topological polar surface area
234 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
16
Rotatable bonds
21
Heavy atoms
56

Related reactions

1 records
New reaction record

Compound notes

Loading…