4-((S)-4-tert-Butoxycarbonyl-2-{[5-carboxymethoxy-1-(3-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester
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Basic information
- Standard SMILES
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)O)n(-c3cccc(F)c3)n2)CC1- InChIKey
GNXSGSUZUAOCED-FQEVSTJZSA-N- Molecular formula
- C28H36FN5O9
- Average molar mass
- 605.6 g/mol
- Monoisotopic mass
- 605.2497059
Names & identifiers
- Preferred name
- 4-((S)-4-tert-Butoxycarbonyl-2-{[5-carboxymethoxy-1-(3-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester
- IUPAC
- 2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]oxyacetic acid
Names & synonyms
SCHEMBL952072GNXSGSUZUAOCED-FQEVSTJZSA-N4-((S)-4-tert-Butoxycarbonyl-2-{[5-carboxymethoxy-1-(3-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-butyryl)-piperazine-1-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 66854677
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,000
Related reactions
2 records
Compound notes
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