6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid

C26H44N2O6 — CID 170653244

IUPAC6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C26H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-22(26(33)34)17-16-21(29)20-28-24(31)18-19-25(28)32/h22H,2-20H2,1H3,(H,27,30)(H,33,34)
InChIKeyGNRXBPVWYWJPQO-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.54
Rot. Bonds21

About 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid

6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid (PubChem CID 170653244) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid
PubChem CID170653244
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Name6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C26H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-22(26(33)34)17-16-21(29)20-28-24(31)18-19-25(28)32/h22H,2-20H2,1H3,(H,27,30)(H,33,34)
InChIKeyGNRXBPVWYWJPQO-UHFFFAOYSA-N
XLogP4.54
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
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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Related Compounds

5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid (CID 170653244) is 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid?
The InChIKey is GNRXBPVWYWJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-22(26(33)34)17-16-21(29)20-28-24(31)18-19-25(28)32/h22H,2-20H2,1H3,(H,27,30)(H,33,34).
What are the key properties of 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid?
6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid has a molecular weight of 480.65 g/mol, XLogP of 4.54, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid is sourced from PubChem (CID 170653244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).