About 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 118225963) has the molecular formula C22H27N3O7
and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid |
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| PubChem CID | 118225963 |
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| Molecular Formula | C22H27N3O7 |
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| Molecular Weight | 445.47 g/mol |
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| Exact Mass | 445.18 |
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| IUPAC Name | 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid |
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| SMILES | CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1 |
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| InChI | InChI=1S/C22H27N3O7/c1-2-3-4-5-17(12-25(31)14-26)20(27)23-13-24-21(28)19-11-10-18(32-19)15-6-8-16(9-7-15)22(29)30/h6-11,14,17,31H,2-5,12-13H2,1H3,(H,23,27)(H,24,28)(H,29,30)/t17-/m1/s1 |
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| InChIKey | OBUCNGYFEHMNAD-QGZVFWFLSA-N |
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| XLogP | 2.49 |
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| TPSA | 149.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 32 |
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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 | 445.47 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 118225963) is 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The InChIKey is OBUCNGYFEHMNAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-2-3-4-5-17(12-25(31)14-26)20(27)23-13-24-21(28)19-11-10-18(32-19)15-6-8-16(9-7-15)22(29)30/h6-11,14,17,31H,2-5,12-13H2,1H3,(H,23,27)(H,24,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 445.47 g/mol, XLogP of 2.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 118225963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).