About (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 134388690) has the molecular formula C27H33N3O5
and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 134388690 |
|---|
| Molecular Formula | C27H33N3O5 |
|---|
| Molecular Weight | 479.58 g/mol |
|---|
| Exact Mass | 479.24 |
|---|
| IUPAC Name | (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid |
|---|
| SMILES | O=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)NO)c(C3N4CCCN3CCC4)c2)cc1 |
|---|
| InChI | InChI=1S/C27H33N3O5/c31-25(28-34)5-1-2-18-35-24-12-11-22(21-9-6-20(7-10-21)8-13-26(32)33)19-23(24)27-29-14-3-15-30(27)17-4-16-29/h6-13,19,27,34H,1-5,14-18H2,(H,28,31)(H,32,33)/b13-8+ |
|---|
| InChIKey | JBSSMCQTEOITCV-MDWZMJQESA-N |
|---|
| XLogP | 3.92 |
|---|
| TPSA | 102.34 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 479.58 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid 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 (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid (CID 134388690) is (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OCCCCC(=O)NO)c(C3N4CCCN3CCC4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is JBSSMCQTEOITCV-MDWZMJQESA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25(28-34)5-1-2-18-35-24-12-11-22(21-9-6-20(7-10-21)8-13-26(32)33)19-23(24)27-29-14-3-15-30(27)17-4-16-29/h6-13,19,27,34H,1-5,14-18H2,(H,28,31)(H,32,33)/b13-8+.
What are the key properties of (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 479.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134388690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).