About benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate
benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate (PubChem CID 10627063) has the molecular formula C33H32N4O6
and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate.
Molecular Properties
| Compound Name | benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate |
|---|
| PubChem CID | 10627063 |
|---|
| Molecular Formula | C33H32N4O6 |
|---|
| Molecular Weight | 580.64 g/mol |
|---|
| Exact Mass | 580.23 |
|---|
| IUPAC Name | benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate |
|---|
| SMILES | CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(/C(N)=N\O)c2)cc1 |
|---|
| InChI | InChI=1S/C33H32N4O6/c1-21(2)23-11-13-24(14-12-23)32(39)36-29-18-27(42-20-30(38)43-19-22-7-4-3-5-8-22)15-16-28(29)35-33(40)26-10-6-9-25(17-26)31(34)37-41/h3-18,21,41H,19-20H2,1-2H3,(H2,34,37)(H,35,40)(H,36,39) |
|---|
| InChIKey | TYXOKOMTNNSGFS-UHFFFAOYSA-N |
|---|
| XLogP | 5.53 |
|---|
| TPSA | 152.34 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.64 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]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 benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?
The IUPAC name of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate (CID 10627063) is benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?
The canonical SMILES for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate is CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(/C(N)=N\O)c2)cc1.
What is the InChIKey of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?
The InChIKey is TYXOKOMTNNSGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-21(2)23-11-13-24(14-12-23)32(39)36-29-18-27(42-20-30(38)43-19-22-7-4-3-5-8-22)15-16-28(29)35-33(40)26-10-6-9-25(17-26)31(34)37-41/h3-18,21,41H,19-20H2,1-2H3,(H2,34,37)(H,35,40)(H,36,39).
What are the key properties of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?
benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate has a molecular weight of 580.64 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate is sourced from PubChem (CID 10627063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).