About 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide
2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide (PubChem CID 156571958) has the molecular formula C26H30N4O7
and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide |
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| PubChem CID | 156571958 |
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| Molecular Formula | C26H30N4O7 |
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| Molecular Weight | 510.55 g/mol |
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| Exact Mass | 510.21 |
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| IUPAC Name | 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide |
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| SMILES | O=C(CNCCCCCCN1C(=O)C=CC1=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C26H30N4O7/c31-17-20-7-10-23(37-18-19-5-8-21(9-6-19)30(35)36)22(15-20)28-24(32)16-27-13-3-1-2-4-14-29-25(33)11-12-26(29)34/h5-12,15,27,31H,1-4,13-14,16-18H2,(H,28,32) |
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| InChIKey | LEMPXFGNYGEAEQ-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 151.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.55 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide (CID 156571958) is 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide is O=C(CNCCCCCCN1C(=O)C=CC1=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The InChIKey is LEMPXFGNYGEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c31-17-20-7-10-23(37-18-19-5-8-21(9-6-19)30(35)36)22(15-20)28-24(32)16-27-13-3-1-2-4-14-29-25(33)11-12-26(29)34/h5-12,15,27,31H,1-4,13-14,16-18H2,(H,28,32).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide?
2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide has a molecular weight of 510.55 g/mol, XLogP of 2.68, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-N-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 156571958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).