About methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (PubChem CID 168938662) has the molecular formula C27H27N3O7
and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate |
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| PubChem CID | 168938662 |
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| Molecular Formula | C27H27N3O7 |
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| Molecular Weight | 505.53 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate |
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| SMILES | COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C#CCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-14-7-8-17-16-18(11-12-19(17)25(34)36-4)29-22(31)13-15-30-23(32)20-9-5-6-10-21(20)24(30)33/h5-6,9-12,16H,13-15H2,1-4H3,(H,28,35)(H,29,31) |
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| InChIKey | VVKUEQZCAPAASA-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 131.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 505.53 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (CID 168938662) is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The InChIKey is VVKUEQZCAPAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-14-7-8-17-16-18(11-12-19(17)25(34)36-4)29-22(31)13-15-30-23(32)20-9-5-6-10-21(20)24(30)33/h5-6,9-12,16H,13-15H2,1-4H3,(H,28,35)(H,29,31).
What are the key properties of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate has a molecular weight of 505.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 168938662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).