About 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid
2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 67137967) has the molecular formula C30H38N4O7
and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid.
Molecular Properties
| Compound Name | 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid |
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| PubChem CID | 67137967 |
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| Molecular Formula | C30H38N4O7 |
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| Molecular Weight | 566.66 g/mol |
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| Exact Mass | 566.27 |
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| IUPAC Name | 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid |
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| SMILES | [H]/N=C1/c2cc(C(=O)NC)c(OC)cc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C30H38N4O7/c1-30(2,3)22-9-17(10-23(27(22)40-6)33-8-7-19(14-33)41-16-26(36)37)24(35)15-34-13-18-11-25(39-5)21(29(38)32-4)12-20(18)28(34)31/h9-12,19,31H,7-8,13-16H2,1-6H3,(H,32,38)(H,36,37)/b31-28- |
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| InChIKey | MWIWEYGTTNERAB-PNOGMODKSA-N |
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| XLogP | 3.06 |
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| TPSA | 141.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.66 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid (CID 67137967) is 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C1/c2cc(C(=O)NC)c(OC)cc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is MWIWEYGTTNERAB-PNOGMODKSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-30(2,3)22-9-17(10-23(27(22)40-6)33-8-7-19(14-33)41-16-26(36)37)24(35)15-34-13-18-11-25(39-5)21(29(38)32-4)12-20(18)28(34)31/h9-12,19,31H,7-8,13-16H2,1-6H3,(H,32,38)(H,36,37)/b31-28-.
What are the key properties of 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid?
2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 566.66 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-tert-butyl-5-[2-[3-imino-6-methoxy-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 67137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).