About 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71489066) has the molecular formula C39H40N6O7
and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid |
|---|
| PubChem CID | 71489066 |
|---|
| Molecular Formula | C39H40N6O7 |
|---|
| Molecular Weight | 704.78 g/mol |
|---|
| Exact Mass | 704.30 |
|---|
| IUPAC Name | 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid |
|---|
| SMILES | CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5cnnn5)cc4)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C39H40N6O7/c1-2-3-4-5-6-23-51-34-21-13-31(14-22-34)39(50)52-35-19-9-29(10-20-35)25-44(26-37(47)48)38(49)30-11-15-32(16-12-30)41-36(46)24-28-7-17-33(18-8-28)45-27-40-42-43-45/h7-22,27H,2-6,23-26H2,1H3,(H,41,46)(H,47,48) |
|---|
| InChIKey | YRJHGEICXQPPFI-UHFFFAOYSA-N |
|---|
| XLogP | 6.14 |
|---|
| TPSA | 165.84 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 18 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 704.78 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 71489066) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5cnnn5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is YRJHGEICXQPPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O7/c1-2-3-4-5-6-23-51-34-21-13-31(14-22-34)39(50)52-35-19-9-29(10-20-35)25-44(26-37(47)48)38(49)30-11-15-32(16-12-30)41-36(46)24-28-7-17-33(18-8-28)45-27-40-42-43-45/h7-22,27H,2-6,23-26H2,1H3,(H,41,46)(H,47,48).
What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 704.78 g/mol, XLogP of 6.14, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71489066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).