[8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

C32H39N5O6 — CID 71011153

About [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

[8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 71011153) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 71011153
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCCn1c(=O)n(Cc2ccccc2OC)c(=O)c2c1nc(Cc1ccc(NC(C)=O)cc1)n2COC(=O)C(C)(C)C
• InChI: InChI=1S/C32H39N5O6/c1-7-8-17-35-28-27(29(39)36(31(35)41)19-23-11-9-10-12-25(23)42-6)37(20-43-30(40)32(3,4)5)26(34-28)18-22-13-15-24(16-14-22)33-21(2)38/h9-16H,7-8,17-20H2,1-6H3,(H,33,38)
• InChIKey: RCEDULUDGJLWGY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (CID 71011153) is [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is CCCCn1c(=O)n(Cc2ccccc2OC)c(=O)c2c1nc(Cc1ccc(NC(C)=O)cc1)n2COC(=O)C(C)(C)C.

What is the InChIKey of [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is RCEDULUDGJLWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-7-8-17-35-28-27(29(39)36(31(35)41)19-23-11-9-10-12-25(23)42-6)37(20-43-30(40)32(3,4)5)26(34-28)18-22-13-15-24(16-14-22)33-21(2)38/h9-16H,7-8,17-20H2,1-6H3,(H,33,38).

What are the key properties of [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?

[8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 589.69 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(4-acetamidophenyl)methyl]-3-butyl-1-[(2-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71011153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).