About 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (PubChem CID 129203275) has the molecular formula C27H46N4O10
and a molecular weight of 586.68 g/mol. Its IUPAC name is 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.
Molecular Properties
| Compound Name | 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide |
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| PubChem CID | 129203275 |
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| Molecular Formula | C27H46N4O10 |
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| Molecular Weight | 586.68 g/mol |
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| Exact Mass | 586.32 |
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| IUPAC Name | 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide |
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| SMILES | CC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)C(C)C |
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| InChI | InChI=1S/C27H46N4O10/c1-21(2)26(27(37)29-20-22(3)33)30-24(35)8-12-38-14-16-40-18-19-41-17-15-39-13-9-28-23(34)7-10-31(4)25(36)6-5-11-32/h5-6,11,21,26H,7-10,12-20H2,1-4H3,(H,28,34)(H,29,37)(H,30,35)/b6-5- |
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| InChIKey | XFAUDYNAKVOVEE-WAYWQWQTSA-N |
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| XLogP | -0.99 |
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| TPSA | 178.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 25 |
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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 | 586.68 |
| LogP ≤ 5 | -0.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The IUPAC name of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (CID 129203275) is 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.
What is the SMILES notation for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The canonical SMILES for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is CC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)C(C)C.
What is the InChIKey of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The InChIKey is XFAUDYNAKVOVEE-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H46N4O10/c1-21(2)26(27(37)29-20-22(3)33)30-24(35)8-12-38-14-16-40-18-19-41-17-15-39-13-9-28-23(34)7-10-31(4)25(36)6-5-11-32/h5-6,11,21,26H,7-10,12-20H2,1-4H3,(H,28,34)(H,29,37)(H,30,35)/b6-5-.
What are the key properties of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide has a molecular weight of 586.68 g/mol, XLogP of -0.99, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 129203275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).