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

C36H40FN3O5 — CID 143677005

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

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 143677005) has the molecular formula C36H40FN3O5 and a molecular weight of 613.73 g/mol. Its IUPAC name is 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
• PubChem CID: 143677005
• Molecular Formula: C36H40FN3O5
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.30
• IUPAC Name: 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
• SMILES: CCC(CC)n1cc(C(=O)NC(CC(=O)O)c2cccc(Oc3ccccc3)c2)c(=O)c2cc(F)c(NC3CCCCC3)cc21
• InChI: InChI=1S/C36H40FN3O5/c1-3-25(4-2)40-22-29(35(43)28-19-30(37)32(20-33(28)40)38-24-13-7-5-8-14-24)36(44)39-31(21-34(41)42)23-12-11-17-27(18-23)45-26-15-9-6-10-16-26/h6,9-12,15-20,22,24-25,31,38H,3-5,7-8,13-14,21H2,1-2H3,(H,39,44)(H,41,42)
• InChIKey: HBIKPIVDFJSMOE-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid (CID 143677005) is 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

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

The canonical SMILES for 3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid is CCC(CC)n1cc(C(=O)NC(CC(=O)O)c2cccc(Oc3ccccc3)c2)c(=O)c2cc(F)c(NC3CCCCC3)cc21.

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

The InChIKey is HBIKPIVDFJSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5/c1-3-25(4-2)40-22-29(35(43)28-19-30(37)32(20-33(28)40)38-24-13-7-5-8-14-24)36(44)39-31(21-34(41)42)23-12-11-17-27(18-23)45-26-15-9-6-10-16-26/h6,9-12,15-20,22,24-25,31,38H,3-5,7-8,13-14,21H2,1-2H3,(H,39,44)(H,41,42).

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

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 613.73 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 143677005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).