About ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate
ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate (PubChem CID 25167221) has the molecular formula C28H24ClFN6O4
and a molecular weight of 562.99 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate.
Molecular Properties
| Compound Name | ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate |
|---|
| PubChem CID | 25167221 |
|---|
| Molecular Formula | C28H24ClFN6O4 |
|---|
| Molecular Weight | 562.99 g/mol |
|---|
| Exact Mass | 562.15 |
|---|
| IUPAC Name | ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate |
|---|
| SMILES | CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(F)c1 |
|---|
| InChI | InChI=1S/C28H24ClFN6O4/c1-2-40-28(39)20-8-11-23(22(30)16-20)33-27(38)24(14-18-6-4-3-5-7-18)32-26(37)13-9-19-15-21(29)10-12-25(19)36-17-31-34-35-36/h3-13,15-17,24H,2,14H2,1H3,(H,32,37)(H,33,38)/b13-9+/t24-/m0/s1 |
|---|
| InChIKey | LUQDHOLZHJZWQW-JEAXJQIYSA-N |
|---|
| XLogP | 4.01 |
|---|
| TPSA | 128.10 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.99 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate 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 ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate (CID 25167221) is ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate is CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(F)c1.
What is the InChIKey of ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate?
The InChIKey is LUQDHOLZHJZWQW-JEAXJQIYSA-N. The full InChI is InChI=1S/C28H24ClFN6O4/c1-2-40-28(39)20-8-11-23(22(30)16-20)33-27(38)24(14-18-6-4-3-5-7-18)32-26(37)13-9-19-15-21(29)10-12-25(19)36-17-31-34-35-36/h3-13,15-17,24H,2,14H2,1H3,(H,32,37)(H,33,38)/b13-9+/t24-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate?
ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate has a molecular weight of 562.99 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 25167221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).