About 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 76818980) has the molecular formula C42H47N3O9
and a molecular weight of 737.85 g/mol. Its IUPAC name is 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid |
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| PubChem CID | 76818980 |
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| Molecular Formula | C42H47N3O9 |
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| Molecular Weight | 737.85 g/mol |
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| Exact Mass | 737.33 |
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| IUPAC Name | 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid |
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| SMILES | CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)C(=O)NC(C)C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C42H47N3O9/c1-4-5-6-7-8-25-53-35-23-15-32(16-24-35)42(51)54-36-21-11-29(12-22-36)26-37(40(48)43-28(2)41(49)50)45-39(47)31-13-17-33(18-14-31)44-38(46)27-30-9-19-34(52-3)20-10-30/h9-24,28,37H,4-8,25-27H2,1-3H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50) |
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| InChIKey | AEUWNPNHLFEKTB-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 169.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 737.85 |
| LogP ≤ 5 | 6.38 |
| 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': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid (CID 76818980) is 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)C(=O)NC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is AEUWNPNHLFEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O9/c1-4-5-6-7-8-25-53-35-23-15-32(16-24-35)42(51)54-36-21-11-29(12-22-36)26-37(40(48)43-28(2)41(49)50)45-39(47)31-13-17-33(18-14-31)44-38(46)27-30-9-19-34(52-3)20-10-30/h9-24,28,37H,4-8,25-27H2,1-3H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50).
What are the key properties of 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid?
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 737.85 g/mol, XLogP of 6.38, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 76818980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).