5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C34H38FN5O8 — CID 68601786

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68601786) has the molecular formula C34H38FN5O8 and a molecular weight of 663.70 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68601786
• Molecular Formula: C34H38FN5O8
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.27
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(c4ccccc4F)C3)c3ccccc3n2)CC1
• InChI: InChI=1S/C34H38FN5O8/c1-2-47-34(46)39-17-15-38(16-18-39)33(45)27(11-12-31(42)43)37-32(44)28-19-29(24-8-4-6-10-26(24)36-28)48-21-30(41)40-14-13-22(20-40)23-7-3-5-9-25(23)35/h3-10,19,22,27H,2,11-18,20-21H2,1H3,(H,37,44)(H,42,43)
• InChIKey: LSJUVQKIFWUBOG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68601786) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(c4ccccc4F)C3)c3ccccc3n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is LSJUVQKIFWUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O8/c1-2-47-34(46)39-17-15-38(16-18-39)33(45)27(11-12-31(42)43)37-32(44)28-19-29(24-8-4-6-10-26(24)36-28)48-21-30(41)40-14-13-22(20-40)23-7-3-5-9-25(23)35/h3-10,19,22,27H,2,11-18,20-21H2,1H3,(H,37,44)(H,42,43).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 663.70 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68601786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).