2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid

C30H36N2O5 — CID 59138175

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59138175) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 59138175
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(C(=O)c2cccc(OC(C)(C)C(=O)O)c2)cc1
• InChI: InChI=1S/C30H36N2O5/c1-4-5-12-25-31-30(17-7-6-8-18-30)27(34)32(25)20-21-13-15-22(16-14-21)26(33)23-10-9-11-24(19-23)37-29(2,3)28(35)36/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,35,36)
• InChIKey: LXORPCDLCWQKEH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid (CID 59138175) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(C(=O)c2cccc(OC(C)(C)C(=O)O)c2)cc1.

What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is LXORPCDLCWQKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-4-5-12-25-31-30(17-7-6-8-18-30)27(34)32(25)20-21-13-15-22(16-14-21)26(33)23-10-9-11-24(19-23)37-29(2,3)28(35)36/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,35,36).

What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).