About [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate (PubChem CID 122208567) has the molecular formula C38H50N2O12
and a molecular weight of 726.82 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate.
Molecular Properties
| Compound Name | [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate |
|---|
| PubChem CID | 122208567 |
|---|
| Molecular Formula | C38H50N2O12 |
|---|
| Molecular Weight | 726.82 g/mol |
|---|
| Exact Mass | 726.34 |
|---|
| IUPAC Name | [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate |
|---|
| SMILES | C#Cc1cc(/N=N/c2cc(C#C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1 |
|---|
| InChI | InChI=1S/C38H50N2O12/c1-7-31-21-33(37(41)51-29(3)27-49-19-17-47-15-13-45-11-9-43-5)25-35(23-31)39-40-36-24-32(8-2)22-34(26-36)38(42)52-30(4)28-50-20-18-48-16-14-46-12-10-44-6/h1-2,21-26,29-30H,9-20,27-28H2,3-6H3/b40-39+/t29-,30-/m0/s1 |
|---|
| InChIKey | IBQWUHQHWQPTQQ-YIUSLUKASA-N |
|---|
| XLogP | 4.55 |
|---|
| TPSA | 151.16 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 28 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 726.82 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate 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 [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate (CID 122208567) is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate.
What is the SMILES notation for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The canonical SMILES for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate is C#Cc1cc(/N=N/c2cc(C#C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1.
What is the InChIKey of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The InChIKey is IBQWUHQHWQPTQQ-YIUSLUKASA-N. The full InChI is InChI=1S/C38H50N2O12/c1-7-31-21-33(37(41)51-29(3)27-49-19-17-47-15-13-45-11-9-43-5)25-35(23-31)39-40-36-24-32(8-2)22-34(26-36)38(42)52-30(4)28-50-20-18-48-16-14-46-12-10-44-6/h1-2,21-26,29-30H,9-20,27-28H2,3-6H3/b40-39+/t29-,30-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate has a molecular weight of 726.82 g/mol, XLogP of 4.55, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate is sourced from PubChem (CID 122208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).