About 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (PubChem CID 67490717) has the molecular formula C32H44N2O7S
and a molecular weight of 600.78 g/mol. Its IUPAC name is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid |
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| PubChem CID | 67490717 |
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| Molecular Formula | C32H44N2O7S |
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| Molecular Weight | 600.78 g/mol |
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| Exact Mass | 600.29 |
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| IUPAC Name | 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid |
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| SMILES | CCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCCCS(C)(=O)=O)cc2c1C |
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| InChI | InChI=1S/C32H44N2O7S/c1-6-7-8-10-22(2)30(33-25-13-11-24(12-14-25)32(37)34(4)18-17-29(35)36)31-23(3)27-21-26(15-16-28(27)41-31)40-19-9-20-42(5,38)39/h11-16,21-22,30,33H,6-10,17-20H2,1-5H3,(H,35,36) |
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| InChIKey | KLUDPJBWACIZLK-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 126.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.78 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (CID 67490717) is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is CCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCCCS(C)(=O)=O)cc2c1C.
What is the InChIKey of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is KLUDPJBWACIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7S/c1-6-7-8-10-22(2)30(33-25-13-11-24(12-14-25)32(37)34(4)18-17-29(35)36)31-23(3)27-21-26(15-16-28(27)41-31)40-19-9-20-42(5,38)39/h11-16,21-22,30,33H,6-10,17-20H2,1-5H3,(H,35,36).
What are the key properties of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 600.78 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67490717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).