About 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride
2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride (PubChem CID 169192591) has the molecular formula C20H30FN3O8
and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride.
Molecular Properties
| Compound Name | 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride |
|---|
| PubChem CID | 169192591 |
|---|
| Molecular Formula | C20H30FN3O8 |
|---|
| Molecular Weight | 459.47 g/mol |
|---|
| Exact Mass | 459.20 |
|---|
| IUPAC Name | 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride |
|---|
| SMILES | CC(C)C(NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NCC(=O)F |
|---|
| InChI | InChI=1S/C20H30FN3O8/c1-14(2)19(20(29)22-13-15(21)25)23-16(26)5-7-30-9-11-32-12-10-31-8-6-24-17(27)3-4-18(24)28/h3-4,14,19H,5-13H2,1-2H3,(H,22,29)(H,23,26) |
|---|
| InChIKey | ZLIDNDKLJVIGNM-UHFFFAOYSA-N |
|---|
| XLogP | -0.90 |
|---|
| TPSA | 140.34 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 459.47 |
| LogP ≤ 5 | -0.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride?
The IUPAC name of 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride (CID 169192591) is 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride.
What is the SMILES notation for 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride?
The canonical SMILES for 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride is CC(C)C(NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NCC(=O)F.
What is the InChIKey of 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride?
The InChIKey is ZLIDNDKLJVIGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O8/c1-14(2)19(20(29)22-13-15(21)25)23-16(26)5-7-30-9-11-32-12-10-31-8-6-24-17(27)3-4-18(24)28/h3-4,14,19H,5-13H2,1-2H3,(H,22,29)(H,23,26).
What are the key properties of 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride?
2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride has a molecular weight of 459.47 g/mol, XLogP of -0.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl fluoride is sourced from PubChem (CID 169192591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).