About 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid (PubChem CID 10145907) has the molecular formula C35H36N2O9
and a molecular weight of 628.68 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| PubChem CID | 10145907 |
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| Molecular Formula | C35H36N2O9 |
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| Molecular Weight | 628.68 g/mol |
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| Exact Mass | 628.24 |
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| IUPAC Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| SMILES | COC(=O)c1c(O)cccc1OCCCCNC(C)CCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C35H36N2O9/c1-22(36-20-7-8-21-46-30-15-9-14-29(38)31(30)35(44)45-2)16-17-23-18-19-28(25-11-4-3-10-24(23)25)37(32(39)34(42)43)27-13-6-5-12-26(27)33(40)41/h3-6,9-15,18-19,22,36,38H,7-8,16-17,20-21H2,1-2H3,(H,40,41)(H,42,43) |
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| InChIKey | ABTWHIRARCUFHI-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 162.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.68 |
| LogP ≤ 5 | 5.55 |
| 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]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid (CID 10145907) is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid is COC(=O)c1c(O)cccc1OCCCCNC(C)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]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The InChIKey is ABTWHIRARCUFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O9/c1-22(36-20-7-8-21-46-30-15-9-14-29(38)31(30)35(44)45-2)16-17-23-18-19-28(25-11-4-3-10-24(23)25)37(32(39)34(42)43)27-13-6-5-12-26(27)33(40)41/h3-6,9-15,18-19,22,36,38H,7-8,16-17,20-21H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid has a molecular weight of 628.68 g/mol, XLogP of 5.55, 14 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]butyl]naphthalen-1-yl]-oxaloamino]benzoic acid is sourced from PubChem (CID 10145907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).