5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid

C25H40FN3O6 — CID 58503437

IUPAC5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C25H40FN3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)27-20(24(33)34)16-17-22(31)29-18-19(26)23(32)28-25(29)35/h18,20H,2-17H2,1H3,(H,27,30)(H,33,34)(H,28,32,35)
InChIKeyRIYSPVRCPSFPPG-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.15
Rot. Bonds19

About 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid

5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 58503437) has the molecular formula C25H40FN3O6 and a molecular weight of 497.61 g/mol. Its IUPAC name is 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID58503437
Molecular FormulaC25H40FN3O6
Molecular Weight497.61 g/mol
Exact Mass497.29
IUPAC Name5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C25H40FN3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)27-20(24(33)34)16-17-22(31)29-18-19(26)23(32)28-25(29)35/h18,20H,2-17H2,1H3,(H,27,30)(H,33,34)(H,28,32,35)
InChIKeyRIYSPVRCPSFPPG-UHFFFAOYSA-N
XLogP4.15
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 58503437) is 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is RIYSPVRCPSFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FN3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)27-20(24(33)34)16-17-22(31)29-18-19(26)23(32)28-25(29)35/h18,20H,2-17H2,1H3,(H,27,30)(H,33,34)(H,28,32,35).
What are the key properties of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid?
5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 497.61 g/mol, XLogP of 4.15, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 58503437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).