About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide
3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide (PubChem CID 59289107) has the molecular formula C19H32N4O5
and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide.
Molecular Properties
| Compound Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide |
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| PubChem CID | 59289107 |
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| Molecular Formula | C19H32N4O5 |
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| Molecular Weight | 396.49 g/mol |
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| Exact Mass | 396.24 |
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| IUPAC Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide |
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| SMILES | CC(C)[C@@H](C)NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O |
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| InChI | InChI=1S/C19H32N4O5/c1-14(2)15(3)20-8-9-21-17(25)7-12-28-13-10-22-16(24)6-11-23-18(26)4-5-19(23)27/h4-5,14-15,20H,6-13H2,1-3H3,(H,21,25)(H,22,24)/t15-/m1/s1 |
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| InChIKey | UPMPCSKCDJBMRF-OAHLLOKOSA-N |
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| XLogP | -0.43 |
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| TPSA | 116.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 396.49 |
| LogP ≤ 5 | -0.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide (CID 59289107) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide is CC(C)[C@@H](C)NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide?
The InChIKey is UPMPCSKCDJBMRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-14(2)15(3)20-8-9-21-17(25)7-12-28-13-10-22-16(24)6-11-23-18(26)4-5-19(23)27/h4-5,14-15,20H,6-13H2,1-3H3,(H,21,25)(H,22,24)/t15-/m1/s1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide has a molecular weight of 396.49 g/mol, XLogP of -0.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-[2-[[(2R)-3-methylbutan-2-yl]amino]ethylamino]-3-oxopropoxy]ethyl]propanamide is sourced from PubChem (CID 59289107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).