2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate

C21H34N4O8 — CID 175982974

About 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate

2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate (PubChem CID 175982974) has the molecular formula C21H34N4O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate
• PubChem CID: 175982974
• Molecular Formula: C21H34N4O8
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate
• SMILES: CCCCC(CC(=O)NCCOCCOCCC(=O)NCCOC(N)=O)N1C(=O)C=CC1=O
• InChI: InChI=1S/C21H34N4O8/c1-2-3-4-16(25-19(28)5-6-20(25)29)15-18(27)24-8-11-32-14-13-31-10-7-17(26)23-9-12-33-21(22)30/h5-6,16H,2-4,7-15H2,1H3,(H2,22,30)(H,23,26)(H,24,27)
• InChIKey: HATOCSXUPQJKAH-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 166.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate?

The IUPAC name of 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate (CID 175982974) is 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate.

What is the SMILES notation for 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate?

The canonical SMILES for 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate is CCCCC(CC(=O)NCCOCCOCCC(=O)NCCOC(N)=O)N1C(=O)C=CC1=O.

What is the InChIKey of 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate?

The InChIKey is HATOCSXUPQJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O8/c1-2-3-4-16(25-19(28)5-6-20(25)29)15-18(27)24-8-11-32-14-13-31-10-7-17(26)23-9-12-33-21(22)30/h5-6,16H,2-4,7-15H2,1H3,(H2,22,30)(H,23,26)(H,24,27).

What are the key properties of 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate?

2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate has a molecular weight of 470.52 g/mol, XLogP of -0.39, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethoxy]ethoxy]propanoylamino]ethyl carbamate is sourced from PubChem (CID 175982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).