3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H38Cl2N2O6 — CID 22229435

About 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229435) has the molecular formula C29H38Cl2N2O6 and a molecular weight of 581.54 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229435
• Molecular Formula: C29H38Cl2N2O6
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.21
• IUPAC Name: 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)NC2CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C29H38Cl2N2O6/c1-2-37-27(28(34)35)17-21-9-11-25(12-10-21)39-16-14-33(29(36)32-24-7-3-4-8-24)13-5-6-15-38-26-19-22(30)18-23(31)20-26/h9-12,18-20,24,27H,2-8,13-17H2,1H3,(H,32,36)(H,34,35)
• InChIKey: HAFNOQVUSZCWRF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
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 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229435) is 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)NC2CCCC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is HAFNOQVUSZCWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O6/c1-2-37-27(28(34)35)17-21-9-11-25(12-10-21)39-16-14-33(29(36)32-24-7-3-4-8-24)13-5-6-15-38-26-19-22(30)18-23(31)20-26/h9-12,18-20,24,27H,2-8,13-17H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 581.54 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclopentylcarbamoyl-[4-(3,5-dichlorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).