About [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 87284724) has the molecular formula C26H33N3O7S
and a molecular weight of 531.63 g/mol. Its IUPAC name is [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate.
Molecular Properties
| Compound Name | [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate |
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| PubChem CID | 87284724 |
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| Molecular Formula | C26H33N3O7S |
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| Molecular Weight | 531.63 g/mol |
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| Exact Mass | 531.20 |
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| IUPAC Name | [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate |
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| SMILES | [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OS(C)(=O)=O)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C26H33N3O7S/c1-8-35-21-11-16-13-29(24(27)17(16)12-18(21)25(31)28-5)14-20(30)15-9-19(26(2,3)4)23(34-6)22(10-15)36-37(7,32)33/h9-12,27H,8,13-14H2,1-7H3,(H,28,31)/b27-24- |
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| InChIKey | SBZSHYVOQHMPLS-PNHLSOANSA-N |
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| XLogP | 3.11 |
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| TPSA | 135.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.63 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate (CID 87284724) is [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OS(C)(=O)=O)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is SBZSHYVOQHMPLS-PNHLSOANSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-8-35-21-11-16-13-29(24(27)17(16)12-18(21)25(31)28-5)14-20(30)15-9-19(26(2,3)4)23(34-6)22(10-15)36-37(7,32)33/h9-12,27H,8,13-14H2,1-7H3,(H,28,31)/b27-24-.
What are the key properties of [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate?
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 531.63 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 87284724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).