About (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide (PubChem CID 59559750) has the molecular formula C26H26Cl2N8O3
and a molecular weight of 569.45 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide.
Molecular Properties
| Compound Name | (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide |
|---|
| PubChem CID | 59559750 |
|---|
| Molecular Formula | C26H26Cl2N8O3 |
|---|
| Molecular Weight | 569.45 g/mol |
|---|
| Exact Mass | 568.15 |
|---|
| IUPAC Name | (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide |
|---|
| SMILES | COCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1 |
|---|
| InChI | InChI=1S/C26H26Cl2N8O3/c1-16-3-5-17(6-4-16)24-25(28)33-26(32-24)20(14-23(38)29-11-12-39-2)31-22(37)10-7-18-13-19(27)8-9-21(18)36-15-30-34-35-36/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,29,38)(H,31,37)(H,32,33)/b10-7+/t20-/m0/s1 |
|---|
| InChIKey | WROJRXXAZQTZLI-OSICKASQSA-N |
|---|
| XLogP | 3.69 |
|---|
| TPSA | 139.71 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 569.45 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide 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 (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide (CID 59559750) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.
What is the InChIKey of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is WROJRXXAZQTZLI-OSICKASQSA-N. The full InChI is InChI=1S/C26H26Cl2N8O3/c1-16-3-5-17(6-4-16)24-25(28)33-26(32-24)20(14-23(38)29-11-12-39-2)31-22(37)10-7-18-13-19(27)8-9-21(18)36-15-30-34-35-36/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,29,38)(H,31,37)(H,32,33)/b10-7+/t20-/m0/s1.
What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide?
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 569.45 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 59559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).