N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide

C26H40N4O6 — CID 178046341

About N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide

N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide (PubChem CID 178046341) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide
• PubChem CID: 178046341
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide
• SMILES: CCC(CC)(c1ccc(C(=O)NCCCCCC(=O)NO)cc1)c1nnc(OCC(O)C(C)(C)C)o1
• InChI: InChI=1S/C26H40N4O6/c1-6-26(7-2,23-28-29-24(36-23)35-17-20(31)25(3,4)5)19-14-12-18(13-15-19)22(33)27-16-10-8-9-11-21(32)30-34/h12-15,20,31,34H,6-11,16-17H2,1-5H3,(H,27,33)(H,30,32)
• InChIKey: VTCOLLFLFDUUSB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 146.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide?

The IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide (CID 178046341) is N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide.

What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide?

The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide is CCC(CC)(c1ccc(C(=O)NCCCCCC(=O)NO)cc1)c1nnc(OCC(O)C(C)(C)C)o1.

What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide?

The InChIKey is VTCOLLFLFDUUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-6-26(7-2,23-28-29-24(36-23)35-17-20(31)25(3,4)5)19-14-12-18(13-15-19)22(33)27-16-10-8-9-11-21(32)30-34/h12-15,20,31,34H,6-11,16-17H2,1-5H3,(H,27,33)(H,30,32).

What are the key properties of N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide?

N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide has a molecular weight of 504.63 g/mol, XLogP of 3.76, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(hydroxyamino)-6-oxohexyl]-4-[3-[5-(2-hydroxy-3,3-dimethylbutoxy)-1,3,4-oxadiazol-2-yl]pentan-3-yl]benzamide is sourced from PubChem (CID 178046341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).