About methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate
methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate (PubChem CID 25168546) has the molecular formula C28H43N5O5
and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate |
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| PubChem CID | 25168546 |
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| Molecular Formula | C28H43N5O5 |
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| Molecular Weight | 529.68 g/mol |
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| Exact Mass | 529.33 |
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| IUPAC Name | methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate |
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| SMILES | CCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(=O)OC)c1OCC(C)C)C(C3)C2 |
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| InChI | InChI=1S/C28H43N5O5/c1-7-22(34)31-28-12-18-10-19(13-28)23(20(11-18)14-28)30-24(35)21-15-29-33(25(21)38-16-17(2)3)9-8-27(4,5)32-26(36)37-6/h8-9,15,17-20,23H,7,10-14,16H2,1-6H3,(H,30,35)(H,31,34)(H,32,36)/b9-8+ |
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| InChIKey | QIDSQEJJQWBSOA-CMDGGOBGSA-N |
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| XLogP | 3.73 |
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| TPSA | 123.58 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.68 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate (CID 25168546) is methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate is CCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(=O)OC)c1OCC(C)C)C(C3)C2.
What is the InChIKey of methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate?
The InChIKey is QIDSQEJJQWBSOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H43N5O5/c1-7-22(34)31-28-12-18-10-19(13-28)23(20(11-18)14-28)30-24(35)21-15-29-33(25(21)38-16-17(2)3)9-8-27(4,5)32-26(36)37-6/h8-9,15,17-20,23H,7,10-14,16H2,1-6H3,(H,30,35)(H,31,34)(H,32,36)/b9-8+.
What are the key properties of methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate?
methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 25168546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).