About 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid
5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid (PubChem CID 67137757) has the molecular formula C33H42FN3O7
and a molecular weight of 611.71 g/mol. Its IUPAC name is 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid.
Molecular Properties
| Compound Name | 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid |
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| PubChem CID | 67137757 |
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| Molecular Formula | C33H42FN3O7 |
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| Molecular Weight | 611.71 g/mol |
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| Exact Mass | 611.30 |
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| IUPAC Name | 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid |
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| SMILES | [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCCCCC(=O)O)c(OCCCC#N)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C33H42FN3O7/c1-6-41-26-18-22-19-37(32(36)28(22)29(34)31(26)42-7-2)20-24(38)21-16-23(33(3,4)5)30(44-15-11-9-13-35)25(17-21)43-14-10-8-12-27(39)40/h16-18,36H,6-12,14-15,19-20H2,1-5H3,(H,39,40)/b36-32- |
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| InChIKey | KQMJNIZUEFYHAU-HIELXXDYSA-N |
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| XLogP | 6.26 |
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| TPSA | 142.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.71 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid (CID 67137757) is 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCCCCC(=O)O)c(OCCCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid?
The InChIKey is KQMJNIZUEFYHAU-HIELXXDYSA-N. The full InChI is InChI=1S/C33H42FN3O7/c1-6-41-26-18-22-19-37(32(36)28(22)29(34)31(26)42-7-2)20-24(38)21-16-23(33(3,4)5)30(44-15-11-9-13-35)25(17-21)43-14-10-8-12-27(39)40/h16-18,36H,6-12,14-15,19-20H2,1-5H3,(H,39,40)/b36-32-.
What are the key properties of 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid?
5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid has a molecular weight of 611.71 g/mol, XLogP of 6.26, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid is sourced from PubChem (CID 67137757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).