methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate

C29H29N3O6 — CID 87916116

About methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate

methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate (PubChem CID 87916116) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate
• PubChem CID: 87916116
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate
• SMILES: COC(=O)C1CCCN(C(=O)c2cc(NC(=O)c3ccc(C)cc3)cc(-c3ccc(C(=O)NO)cc3)c2)C1
• InChI: InChI=1S/C29H29N3O6/c1-18-5-7-20(8-6-18)26(33)30-25-15-23(19-9-11-21(12-10-19)27(34)31-37)14-24(16-25)28(35)32-13-3-4-22(17-32)29(36)38-2/h5-12,14-16,22,37H,3-4,13,17H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: FDUCEJDTUYMFSM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate?

The IUPAC name of methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate (CID 87916116) is methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2cc(NC(=O)c3ccc(C)cc3)cc(-c3ccc(C(=O)NO)cc3)c2)C1.

What is the InChIKey of methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate?

The InChIKey is FDUCEJDTUYMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-18-5-7-20(8-6-18)26(33)30-25-15-23(19-9-11-21(12-10-19)27(34)31-37)14-24(16-25)28(35)32-13-3-4-22(17-32)29(36)38-2/h5-12,14-16,22,37H,3-4,13,17H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate?

methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 87916116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).