[2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate

C30H49N3O13 — CID 58242283

About [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate

[2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate (PubChem CID 58242283) has the molecular formula C30H49N3O13 and a molecular weight of 659.73 g/mol. Its IUPAC name is [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate.

Molecular Properties

• Compound Name: [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate
• PubChem CID: 58242283
• Molecular Formula: C30H49N3O13
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.33
• IUPAC Name: [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate
• SMILES: COCCOCCCC(=O)OCC(COC(=O)NCCOCCOC)OCCCC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C30H49N3O13/c1-40-18-20-42-15-5-8-29(38)45-22-25(23-46-30(39)32-13-17-43-21-19-41-2)44-16-4-7-24(34)6-3-12-31-26(35)11-14-33-27(36)9-10-28(33)37/h9-10,25H,3-8,11-23H2,1-2H3,(H,31,35)(H,32,39)
• InChIKey: ZTPSZIYHRKZPFW-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 194.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate?

The IUPAC name of [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate (CID 58242283) is [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate.

What is the SMILES notation for [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate?

The canonical SMILES for [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate is COCCOCCCC(=O)OCC(COC(=O)NCCOCCOC)OCCCC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate?

The InChIKey is ZTPSZIYHRKZPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O13/c1-40-18-20-42-15-5-8-29(38)45-22-25(23-46-30(39)32-13-17-43-21-19-41-2)44-16-4-7-24(34)6-3-12-31-26(35)11-14-33-27(36)9-10-28(33)37/h9-10,25H,3-8,11-23H2,1-2H3,(H,31,35)(H,32,39).

What are the key properties of [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate?

[2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate has a molecular weight of 659.73 g/mol, XLogP of 0.31, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxoheptoxy]-3-[2-(2-methoxyethoxy)ethylcarbamoyloxy]propyl] 4-(2-methoxyethoxy)butanoate is sourced from PubChem (CID 58242283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).