About 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid (PubChem CID 22271909) has the molecular formula C34H32N2O10
and a molecular weight of 628.63 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| PubChem CID | 22271909 |
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| Molecular Formula | C34H32N2O10 |
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| Molecular Weight | 628.63 g/mol |
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| Exact Mass | 628.21 |
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| IUPAC Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| SMILES | COC(=O)c1c(O)cccc1OCCCCNC(=O)CCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C34H32N2O10/c1-45-34(44)30-27(37)13-8-14-28(30)46-20-7-6-19-35-29(38)18-16-21-15-17-26(23-10-3-2-9-22(21)23)36(31(39)33(42)43)25-12-5-4-11-24(25)32(40)41/h2-5,8-15,17,37H,6-7,16,18-20H2,1H3,(H,35,38)(H,40,41)(H,42,43) |
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| InChIKey | JKFKXWSMMXBUFA-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 179.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 628.63 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid (CID 22271909) is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid is COC(=O)c1c(O)cccc1OCCCCNC(=O)CCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12.
What is the InChIKey of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The InChIKey is JKFKXWSMMXBUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O10/c1-45-34(44)30-27(37)13-8-14-28(30)46-20-7-6-19-35-29(38)18-16-21-15-17-26(23-10-3-2-9-22(21)23)36(31(39)33(42)43)25-12-5-4-11-24(25)32(40)41/h2-5,8-15,17,37H,6-7,16,18-20H2,1H3,(H,35,38)(H,40,41)(H,42,43).
What are the key properties of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid has a molecular weight of 628.63 g/mol, XLogP of 4.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]naphthalen-1-yl]-oxaloamino]benzoic acid is sourced from PubChem (CID 22271909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).