3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid

C26H36FN3O4 — CID 143677000

About 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid (PubChem CID 143677000) has the molecular formula C26H36FN3O4 and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid
• PubChem CID: 143677000
• Molecular Formula: C26H36FN3O4
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.27
• IUPAC Name: 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid
• SMILES: CCC(CC(=O)O)NC(=O)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O
• InChI: InChI=1S/C26H36FN3O4/c1-4-16(12-24(31)32)29-26(34)20-15-30(18(5-2)6-3)23-14-22(21(27)13-19(23)25(20)33)28-17-10-8-7-9-11-17/h13-18,28H,4-12H2,1-3H3,(H,29,34)(H,31,32)
• InChIKey: XVKDKGWFECRHLU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid?

The IUPAC name of 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid (CID 143677000) is 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid?

The canonical SMILES for 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid is CCC(CC(=O)O)NC(=O)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O.

What is the InChIKey of 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid?

The InChIKey is XVKDKGWFECRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4/c1-4-16(12-24(31)32)29-26(34)20-15-30(18(5-2)6-3)23-14-22(21(27)13-19(23)25(20)33)28-17-10-8-7-9-11-17/h13-18,28H,4-12H2,1-3H3,(H,29,34)(H,31,32).

What are the key properties of 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid?

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid has a molecular weight of 473.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 143677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).