About 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid (PubChem CID 123988645) has the molecular formula C28H36N4O10
and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid |
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| PubChem CID | 123988645 |
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| Molecular Formula | C28H36N4O10 |
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| Molecular Weight | 588.61 g/mol |
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| Exact Mass | 588.24 |
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| IUPAC Name | 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid |
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| SMILES | CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cc2)o1)C(CC)N(O)C=O |
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| InChI | InChI=1S/C28H36N4O10/c1-3-5-6-7-20(21(4-2)32(41)17-33)26(38)29-16-30-27(39)23-13-12-22(42-23)18-8-10-19(11-9-18)28(40)31(14-24(34)35)15-25(36)37/h8-13,17,20-21,41H,3-7,14-16H2,1-2H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37) |
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| InChIKey | HBSZSEDLJNFTLG-UHFFFAOYSA-N |
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| XLogP | 2.18 |
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| TPSA | 206.79 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.61 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid (CID 123988645) is 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cc2)o1)C(CC)N(O)C=O.
What is the InChIKey of 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid?
The InChIKey is HBSZSEDLJNFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O10/c1-3-5-6-7-20(21(4-2)32(41)17-33)26(38)29-16-30-27(39)23-13-12-22(42-23)18-8-10-19(11-9-18)28(40)31(14-24(34)35)15-25(36)37/h8-13,17,20-21,41H,3-7,14-16H2,1-2H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37).
What are the key properties of 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid?
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid has a molecular weight of 588.61 g/mol, XLogP of 2.18, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 123988645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).