About [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (PubChem CID 67447485) has the molecular formula C26H36N2O9
and a molecular weight of 520.58 g/mol. Its IUPAC name is [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.
Molecular Properties
| Compound Name | [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate |
|---|
| PubChem CID | 67447485 |
|---|
| Molecular Formula | C26H36N2O9 |
|---|
| Molecular Weight | 520.58 g/mol |
|---|
| Exact Mass | 520.24 |
|---|
| IUPAC Name | [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate |
|---|
| SMILES | CC(OC(=O)OC/C=C\COC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1)O[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C26H36N2O9/c1-18(2)21-11-13-22(14-12-21)24(29)27-23(17-20-9-5-4-6-10-20)25(30)34-15-7-8-16-35-26(31)36-19(3)37-28(32)33/h4-10,18-19,21-23H,11-17H2,1-3H3,(H,27,29)/b8-7- |
|---|
| InChIKey | PZUUYJYDQDKOSC-FPLPWBNLSA-N |
|---|
| XLogP | 3.98 |
|---|
| TPSA | 143.30 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.58 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate 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 [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The IUPAC name of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (CID 67447485) is [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is CC(OC(=O)OC/C=C\COC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1)O[N+](=O)[O-].
What is the InChIKey of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The InChIKey is PZUUYJYDQDKOSC-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-18(2)21-11-13-22(14-12-21)24(29)27-23(17-20-9-5-4-6-10-20)25(30)34-15-7-8-16-35-26(31)36-19(3)37-28(32)33/h4-10,18-19,21-23H,11-17H2,1-3H3,(H,27,29)/b8-7-.
What are the key properties of [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate has a molecular weight of 520.58 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 67447485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).