About 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid
2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid (PubChem CID 67136970) has the molecular formula C29H35FN4O5
and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid |
|---|
| PubChem CID | 67136970 |
|---|
| Molecular Formula | C29H35FN4O5 |
|---|
| Molecular Weight | 538.62 g/mol |
|---|
| Exact Mass | 538.26 |
|---|
| IUPAC Name | 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid |
|---|
| SMILES | [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C(CC)C(=O)O)c2c1 |
|---|
| InChI | InChI=1S/C29H35FN4O5/c1-7-19(28(36)37)34-15-32-25-18(29(4,5)6)10-16(11-20(25)34)21(35)14-33-13-17-12-22(38-8-2)26(39-9-3)24(30)23(17)27(33)31/h10-12,15,19,31H,7-9,13-14H2,1-6H3,(H,36,37)/b31-27- |
|---|
| InChIKey | DDLZQUYLHJDTDR-QVTSOHHYSA-N |
|---|
| XLogP | 5.33 |
|---|
| TPSA | 117.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.62 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid 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-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid (CID 67136970) is 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C(CC)C(=O)O)c2c1.
What is the InChIKey of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?
The InChIKey is DDLZQUYLHJDTDR-QVTSOHHYSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-7-19(28(36)37)34-15-32-25-18(29(4,5)6)10-16(11-20(25)34)21(35)14-33-13-17-12-22(38-8-2)26(39-9-3)24(30)23(17)27(33)31/h10-12,15,19,31H,7-9,13-14H2,1-6H3,(H,36,37)/b31-27-.
What are the key properties of 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid?
2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 538.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 67136970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).