(2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate

C30H38N2O8 — CID 167253591

About (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate (PubChem CID 167253591) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate
• PubChem CID: 167253591
• Molecular Formula: C30H38N2O8
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate
• SMILES: COc1ccc(CCCc2cccc(OCC(=O)NC(C)(C)CC(C)C(=O)ON3C(=O)CCC3=O)c2)cc1OC
• InChI: InChI=1S/C30H38N2O8/c1-20(29(36)40-32-27(34)14-15-28(32)35)18-30(2,3)31-26(33)19-39-23-11-7-10-21(16-23)8-6-9-22-12-13-24(37-4)25(17-22)38-5/h7,10-13,16-17,20H,6,8-9,14-15,18-19H2,1-5H3,(H,31,33)
• InChIKey: MCKKJWLDQIDADI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate (CID 167253591) is (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate is COc1ccc(CCCc2cccc(OCC(=O)NC(C)(C)CC(C)C(=O)ON3C(=O)CCC3=O)c2)cc1OC.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate?

The InChIKey is MCKKJWLDQIDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-20(29(36)40-32-27(34)14-15-28(32)35)18-30(2,3)31-26(33)19-39-23-11-7-10-21(16-23)8-6-9-22-12-13-24(37-4)25(17-22)38-5/h7,10-13,16-17,20H,6,8-9,14-15,18-19H2,1-5H3,(H,31,33).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate has a molecular weight of 554.64 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]-2,4-dimethylpentanoate is sourced from PubChem (CID 167253591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).