ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate

C35H38N2O4 — CID 18625890

About ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate

ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate (PubChem CID 18625890) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate
• PubChem CID: 18625890
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate
• SMILES: CCOC(=O)C(C)(CCCc1ccccc1)Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1
• InChI: InChI=1S/C35H38N2O4/c1-3-40-34(39)35(2,22-9-12-27-10-5-4-6-11-27)26-28-14-20-31(21-15-28)41-25-24-37-33(38)30-18-16-29(17-19-30)32-13-7-8-23-36-32/h4-8,10-11,13-21,23H,3,9,12,22,24-26H2,1-2H3,(H,37,38)
• InChIKey: KNGWGIVCIMUPJH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate?

The IUPAC name of ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate (CID 18625890) is ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate.

What is the SMILES notation for ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate?

The canonical SMILES for ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate is CCOC(=O)C(C)(CCCc1ccccc1)Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1.

What is the InChIKey of ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate?

The InChIKey is KNGWGIVCIMUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-3-40-34(39)35(2,22-9-12-27-10-5-4-6-11-27)26-28-14-20-31(21-15-28)41-25-24-37-33(38)30-18-16-29(17-19-30)32-13-7-8-23-36-32/h4-8,10-11,13-21,23H,3,9,12,22,24-26H2,1-2H3,(H,37,38).

What are the key properties of ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate?

ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate has a molecular weight of 550.70 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate is sourced from PubChem (CID 18625890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).