About 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (PubChem CID 22010617) has the molecular formula C35H37N3O6
and a molecular weight of 595.70 g/mol. Its IUPAC name is 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.
Molecular Properties
| Compound Name | 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid |
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| PubChem CID | 22010617 |
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| Molecular Formula | C35H37N3O6 |
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| Molecular Weight | 595.70 g/mol |
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| Exact Mass | 595.27 |
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| IUPAC Name | 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid |
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| SMILES | COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(N)cc1 |
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| InChI | InChI=1S/C35H37N3O6/c1-23-12-19-30(32(21-23)44-20-8-4-5-11-33(39)40)38(2)35(42)25-15-18-29(31(22-25)43-3)37-34(41)28-10-7-6-9-27(28)24-13-16-26(36)17-14-24/h6-7,9-10,12-19,21-22H,4-5,8,11,20,36H2,1-3H3,(H,37,41)(H,39,40) |
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| InChIKey | BCJOJGZJOCOWJI-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 131.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.70 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid (CID 22010617) is 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(N)cc1.
What is the InChIKey of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
The InChIKey is BCJOJGZJOCOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-23-12-19-30(32(21-23)44-20-8-4-5-11-33(39)40)38(2)35(42)25-15-18-29(31(22-25)43-3)37-34(41)28-10-7-6-9-27(28)24-13-16-26(36)17-14-24/h6-7,9-10,12-19,21-22H,4-5,8,11,20,36H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid?
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid has a molecular weight of 595.70 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid is sourced from PubChem (CID 22010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).