4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid

C32H41N3O6 — CID 22135988

About 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid

4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (PubChem CID 22135988) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
• PubChem CID: 22135988
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
• SMILES: CCCCN1C(=O)C(C(O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
• InChI: InChI=1S/C32H41N3O6/c1-2-3-18-35-29(37)27(28(36)23-6-4-5-7-23)33-31(40)32(35)16-19-34(20-17-32)21-22-8-12-25(13-9-22)41-26-14-10-24(11-15-26)30(38)39/h8-15,23,27-28,36H,2-7,16-21H2,1H3,(H,33,40)(H,38,39)
• InChIKey: XCAFCMCXWAWQIY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?

The IUPAC name of 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (CID 22135988) is 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.

What is the SMILES notation for 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?

The canonical SMILES for 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is CCCCN1C(=O)C(C(O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.

What is the InChIKey of 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?

The InChIKey is XCAFCMCXWAWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-2-3-18-35-29(37)27(28(36)23-6-4-5-7-23)33-31(40)32(35)16-19-34(20-17-32)21-22-8-12-25(13-9-22)41-26-14-10-24(11-15-26)30(38)39/h8-15,23,27-28,36H,2-7,16-21H2,1H3,(H,33,40)(H,38,39).

What are the key properties of 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?

4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid has a molecular weight of 563.70 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 22135988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).