N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide

C27H42N4O5 — CID 72567609

About N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide

N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide (PubChem CID 72567609) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide
• PubChem CID: 72567609
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide
• SMILES: CCCCC(CN(O)C=O)C(=O)NC(C(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1)C(C)(C)C
• InChI: InChI=1S/C27H42N4O5/c1-6-7-8-21(17-31(36)18-32)25(34)29-23(27(3,4)5)26(35)30-15-13-22(14-16-30)28-24(33)20-11-9-19(2)10-12-20/h9-12,18,21-23,36H,6-8,13-17H2,1-5H3,(H,28,33)(H,29,34)
• InChIKey: WTWRPHDTZZQACY-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide?

The IUPAC name of N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide (CID 72567609) is N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide.

What is the SMILES notation for N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide?

The canonical SMILES for N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide is CCCCC(CN(O)C=O)C(=O)NC(C(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1)C(C)(C)C.

What is the InChIKey of N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide?

The InChIKey is WTWRPHDTZZQACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-6-7-8-21(17-31(36)18-32)25(34)29-23(27(3,4)5)26(35)30-15-13-22(14-16-30)28-24(33)20-11-9-19(2)10-12-20/h9-12,18,21-23,36H,6-8,13-17H2,1-5H3,(H,28,33)(H,29,34).

What are the key properties of N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide?

N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide has a molecular weight of 502.66 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 72567609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).