About ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate
ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate (PubChem CID 170314811) has the molecular formula C23H27ClFN5O6
and a molecular weight of 523.95 g/mol. Its IUPAC name is ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate |
|---|
| PubChem CID | 170314811 |
|---|
| Molecular Formula | C23H27ClFN5O6 |
|---|
| Molecular Weight | 523.95 g/mol |
|---|
| Exact Mass | 523.16 |
|---|
| IUPAC Name | ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate |
|---|
| SMILES | CCOC(=O)CN(NC(=O)C(C(C)C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)CF |
|---|
| InChI | InChI=1S/C23H27ClFN5O6/c1-4-36-19(32)12-30(18(31)11-25)28-22(34)20(13(2)3)29-9-5-6-17(23(29)35)27-21(33)14-7-8-16(26)15(24)10-14/h5-10,13,20H,4,11-12,26H2,1-3H3,(H,27,33)(H,28,34) |
|---|
| InChIKey | ZVPOIGHUWBVOOO-UHFFFAOYSA-N |
|---|
| XLogP | 1.93 |
|---|
| TPSA | 152.83 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.95 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate 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 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate (CID 170314811) is ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate is CCOC(=O)CN(NC(=O)C(C(C)C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)CF.
What is the InChIKey of ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
The InChIKey is ZVPOIGHUWBVOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O6/c1-4-36-19(32)12-30(18(31)11-25)28-22(34)20(13(2)3)29-9-5-6-17(23(29)35)27-21(33)14-7-8-16(26)15(24)10-14/h5-10,13,20H,4,11-12,26H2,1-3H3,(H,27,33)(H,28,34).
What are the key properties of ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate?
ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate has a molecular weight of 523.95 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetate is sourced from PubChem (CID 170314811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).