4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid

C33H42FN7O10 — CID 88861254

About 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid

4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid (PubChem CID 88861254) has the molecular formula C33H42FN7O10 and a molecular weight of 715.74 g/mol. Its IUPAC name is 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid
• PubChem CID: 88861254
• Molecular Formula: C33H42FN7O10
• Molecular Weight: 715.74 g/mol
• Exact Mass: 715.30
• IUPAC Name: 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid
• SMILES: CCOOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1
• InChI: InChI=1S/C33H42FN7O10/c1-2-50-51-29(43)12-11-24(32(46)38-14-16-39(17-15-38)33(47)48)36-30(44)25-19-28(41(37-25)23-9-3-6-21(34)18-23)49-20-27(42)40-13-5-10-26(40)31(45)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,45)(H,36,44)(H,47,48)
• InChIKey: WXZUXMCEHWCLCU-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 201.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.74
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid (CID 88861254) is 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid is CCOOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid?

The InChIKey is WXZUXMCEHWCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7O10/c1-2-50-51-29(43)12-11-24(32(46)38-14-16-39(17-15-38)33(47)48)36-30(44)25-19-28(41(37-25)23-9-3-6-21(34)18-23)49-20-27(42)40-13-5-10-26(40)31(45)35-22-7-4-8-22/h3,6,9,18-19,22,24,26H,2,4-5,7-8,10-17,20H2,1H3,(H,35,45)(H,36,44)(H,47,48).

What are the key properties of 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid?

4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid has a molecular weight of 715.74 g/mol, XLogP of 1.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 88861254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).