3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H37Cl2NO7 — CID 22231663

About 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231663) has the molecular formula C29H37Cl2NO7 and a molecular weight of 582.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231663
• Molecular Formula: C29H37Cl2NO7
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.19
• IUPAC Name: 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)OC2CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C29H37Cl2NO7/c1-2-37-27(28(33)34)18-21-8-10-25(11-9-21)38-15-13-32(29(35)39-26-6-3-4-7-26)12-5-14-36-20-22-16-23(30)19-24(31)17-22/h8-11,16-17,19,26-27H,2-7,12-15,18,20H2,1H3,(H,33,34)
• InChIKey: LRLRPWGRMPMGLV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231663) is 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)OC2CCCC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LRLRPWGRMPMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2NO7/c1-2-37-27(28(33)34)18-21-8-10-25(11-9-21)38-15-13-32(29(35)39-26-6-3-4-7-26)12-5-14-36-20-22-16-23(30)19-24(31)17-22/h8-11,16-17,19,26-27H,2-7,12-15,18,20H2,1H3,(H,33,34).

What are the key properties of 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 582.52 g/mol, XLogP of 6.39, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).