(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate

C23H40N2O5 — CID 18419953

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)24-19-18-23(29)30-25-21(27)16-17-22(25)28/h2-19H2,1H3,(H,24,26)
InChIKeyHWDGMBOSOFCZPJ-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.58
Rot. Bonds18

About (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate (PubChem CID 18419953) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate
PubChem CID18419953
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)24-19-18-23(29)30-25-21(27)16-17-22(25)28/h2-19H2,1H3,(H,24,26)
InChIKeyHWDGMBOSOFCZPJ-UHFFFAOYSA-N
XLogP4.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate (CID 18419953) is (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate is CCCCCCCCCCCCCCCC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate?
The InChIKey is HWDGMBOSOFCZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)24-19-18-23(29)30-25-21(27)16-17-22(25)28/h2-19H2,1H3,(H,24,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate has a molecular weight of 424.58 g/mol, XLogP of 4.58, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(hexadecanoylamino)propanoate is sourced from PubChem (CID 18419953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).