ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

C35H45FN6O9 — CID 68598584

About ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68598584) has the molecular formula C35H45FN6O9 and a molecular weight of 712.78 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68598584
• Molecular Formula: C35H45FN6O9
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.32
• IUPAC Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)c2cc(F)ccc2n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C35H45FN6O9/c1-3-49-31(44)13-12-26(34(47)40-15-17-41(18-16-40)35(48)50-4-2)39-32(45)27-20-29(24-19-22(36)10-11-25(24)38-27)51-21-30(43)42-14-6-9-28(42)33(46)37-23-7-5-8-23/h10-11,19-20,23,26,28H,3-9,12-18,21H2,1-2H3,(H,37,46)(H,39,45)
• InChIKey: HZZLJOZRTZFRSV-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (CID 68598584) is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)c2cc(F)ccc2n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is HZZLJOZRTZFRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN6O9/c1-3-49-31(44)13-12-26(34(47)40-15-17-41(18-16-40)35(48)50-4-2)39-32(45)27-20-29(24-19-22(36)10-11-25(24)38-27)51-21-30(43)42-14-6-9-28(42)33(46)37-23-7-5-8-23/h10-11,19-20,23,26,28H,3-9,12-18,21H2,1-2H3,(H,37,46)(H,39,45).

What are the key properties of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 712.78 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).