About [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate
[[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate (PubChem CID 156544291) has the molecular formula C18H28N4O5
and a molecular weight of 380.45 g/mol. Its IUPAC name is [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate.
Molecular Properties
| Compound Name | [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate |
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| PubChem CID | 156544291 |
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| Molecular Formula | C18H28N4O5 |
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| Molecular Weight | 380.45 g/mol |
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| Exact Mass | 380.21 |
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| IUPAC Name | [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate |
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| SMILES | CC(=O)OCN[C@@H]1CCCCC1NCCC(=O)NCCN1C(=O)C=CC1=O |
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| InChI | InChI=1S/C18H28N4O5/c1-13(23)27-12-21-15-5-3-2-4-14(15)19-9-8-16(24)20-10-11-22-17(25)6-7-18(22)26/h6-7,14-15,19,21H,2-5,8-12H2,1H3,(H,20,24)/t14?,15-/m1/s1 |
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| InChIKey | YQBOZTLREJTYCW-YSSOQSIOSA-N |
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| XLogP | -0.57 |
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| TPSA | 116.84 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 | 27 |
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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 | 380.45 |
| LogP ≤ 5 | -0.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate?
The IUPAC name of [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate (CID 156544291) is [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate.
What is the SMILES notation for [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate?
The canonical SMILES for [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate is CC(=O)OCN[C@@H]1CCCCC1NCCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate?
The InChIKey is YQBOZTLREJTYCW-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-13(23)27-12-21-15-5-3-2-4-14(15)19-9-8-16(24)20-10-11-22-17(25)6-7-18(22)26/h6-7,14-15,19,21H,2-5,8-12H2,1H3,(H,20,24)/t14?,15-/m1/s1.
What are the key properties of [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate?
[[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate has a molecular weight of 380.45 g/mol, XLogP of -0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate is sourced from PubChem (CID 156544291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).