6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid

C28H44N2O3 — CID 85046202

IUPAC6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
InChIKeyBHNFJIKHRDWGLL-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.16
Rot. Bonds20

About 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid

6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid (PubChem CID 85046202) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid
PubChem CID85046202
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
InChIKeyBHNFJIKHRDWGLL-UHFFFAOYSA-N
XLogP6.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid?
The IUPAC name of 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid (CID 85046202) is 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid?
The canonical SMILES for 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid?
The InChIKey is BHNFJIKHRDWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid?
6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid has a molecular weight of 456.67 g/mol, XLogP of 6.16, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(docosa-4,7,10,13,16,19-hexaenoylamino)hexanoic acid is sourced from PubChem (CID 85046202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).