2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid

C24H35NO5 — CID 76578062

IUPAC2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h3-4,6-7,9-10,12-13,15-16,21H,2,5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyAIQNGJJCEGOZBZ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.95
Rot. Bonds17

About 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid

2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid (PubChem CID 76578062) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid
PubChem CID76578062
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h3-4,6-7,9-10,12-13,15-16,21H,2,5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyAIQNGJJCEGOZBZ-UHFFFAOYSA-N
XLogP4.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid?
The IUPAC name of 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid (CID 76578062) is 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid.
What is the SMILES notation for 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid?
The canonical SMILES for 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid?
The InChIKey is AIQNGJJCEGOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h3-4,6-7,9-10,12-13,15-16,21H,2,5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid?
2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid has a molecular weight of 417.55 g/mol, XLogP of 4.95, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosa-5,8,11,14,17-pentaenoylamino)butanedioic acid is sourced from PubChem (CID 76578062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).