N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide

C33H52N2O7 — CID 163153226

About N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide

N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide (PubChem CID 163153226) has the molecular formula C33H52N2O7 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
• PubChem CID: 163153226
• Molecular Formula: C33H52N2O7
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.38
• IUPAC Name: N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
• SMILES: CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CC(C)C)C(=O)OCc1ccc([NH+]([O-])O)cc1
• InChI: InChI=1S/C33H52N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,35-36,40H,4-13,17,21-23H2,1-3H3,(H,34,38)
• InChIKey: ODEJNHZIOMZZRA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 140.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?

The IUPAC name of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide (CID 163153226) is N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?

The canonical SMILES for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CC(C)C)C(=O)OCc1ccc([NH+]([O-])O)cc1.

What is the InChIKey of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?

The InChIKey is ODEJNHZIOMZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,35-36,40H,4-13,17,21-23H2,1-3H3,(H,34,38).

What are the key properties of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?

N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide has a molecular weight of 588.79 g/mol, XLogP of 5.10, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide is sourced from PubChem (CID 163153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).