About 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59148282) has the molecular formula C26H39N3O6
and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid |
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| PubChem CID | 59148282 |
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| Molecular Formula | C26H39N3O6 |
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| Molecular Weight | 489.61 g/mol |
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| Exact Mass | 489.28 |
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| IUPAC Name | 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid |
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| SMILES | O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCC1CCC(C(=O)O)CC1 |
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| InChI | InChI=1S/C26H39N3O6/c30-22(28-16-18-5-11-21(12-6-18)26(34)35)4-2-1-3-15-27-25(33)20-9-7-19(8-10-20)17-29-23(31)13-14-24(29)32/h13-14,18-21H,1-12,15-17H2,(H,27,33)(H,28,30)(H,34,35) |
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| InChIKey | XZTHRUONYOGHSA-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 132.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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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 | 489.61 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 59148282) is 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XZTHRUONYOGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c30-22(28-16-18-5-11-21(12-6-18)26(34)35)4-2-1-3-15-27-25(33)20-9-7-19(8-10-20)17-29-23(31)13-14-24(29)32/h13-14,18-21H,1-12,15-17H2,(H,27,33)(H,28,30)(H,34,35).
What are the key properties of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59148282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).