About tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 22435218) has the molecular formula C29H37N5O5
and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
|---|
| PubChem CID | 22435218 |
|---|
| Molecular Formula | C29H37N5O5 |
|---|
| Molecular Weight | 535.65 g/mol |
|---|
| Exact Mass | 535.28 |
|---|
| IUPAC Name | tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
|---|
| SMILES | CC(C)(C)OC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4)cc3)C(=O)O2)CC1 |
|---|
| InChI | InChI=1S/C29H37N5O5/c1-29(2,3)39-25(35)13-14-32-15-17-33(18-16-32)19-24-20-34(28(37)38-24)23-11-9-21(10-12-23)26(30)31-27(36)22-7-5-4-6-8-22/h4-12,24H,13-20H2,1-3H3,(H2,30,31,36) |
|---|
| InChIKey | YJSLABJYIOQSLO-UHFFFAOYSA-N |
|---|
| XLogP | 2.91 |
|---|
| TPSA | 117.77 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 535.65 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]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 tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 22435218) is tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4)cc3)C(=O)O2)CC1.
What is the InChIKey of tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is YJSLABJYIOQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-29(2,3)39-25(35)13-14-32-15-17-33(18-16-32)19-24-20-34(28(37)38-24)23-11-9-21(10-12-23)26(30)31-27(36)22-7-5-4-6-8-22/h4-12,24H,13-20H2,1-3H3,(H2,30,31,36).
What are the key properties of tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 535.65 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22435218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).