About [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate
[N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate (PubChem CID 158001576) has the molecular formula C28H32N4O4S
and a molecular weight of 520.66 g/mol. Its IUPAC name is [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate.
Molecular Properties
| Compound Name | [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate |
|---|
| PubChem CID | 158001576 |
|---|
| Molecular Formula | C28H32N4O4S |
|---|
| Molecular Weight | 520.66 g/mol |
|---|
| Exact Mass | 520.21 |
|---|
| IUPAC Name | [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate |
|---|
| SMILES | CCCCC(=O)OCOCSC(=NC(C)NC(=O)/C=C/c1ccccc1)Nc1cccc2cccnc12 |
|---|
| InChI | InChI=1S/C28H32N4O4S/c1-3-4-15-26(34)36-19-35-20-37-28(32-24-14-8-12-23-13-9-18-29-27(23)24)31-21(2)30-25(33)17-16-22-10-6-5-7-11-22/h5-14,16-18,21H,3-4,15,19-20H2,1-2H3,(H,30,33)(H,31,32)/b17-16+ |
|---|
| InChIKey | FDUKFISGOYUWPV-WUKNDPDISA-N |
|---|
| XLogP | 5.58 |
|---|
| TPSA | 101.91 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.66 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate 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 [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate?
The IUPAC name of [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate (CID 158001576) is [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate.
What is the SMILES notation for [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate?
The canonical SMILES for [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate is CCCCC(=O)OCOCSC(=NC(C)NC(=O)/C=C/c1ccccc1)Nc1cccc2cccnc12.
What is the InChIKey of [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate?
The InChIKey is FDUKFISGOYUWPV-WUKNDPDISA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-3-4-15-26(34)36-19-35-20-37-28(32-24-14-8-12-23-13-9-18-29-27(23)24)31-21(2)30-25(33)17-16-22-10-6-5-7-11-22/h5-14,16-18,21H,3-4,15,19-20H2,1-2H3,(H,30,33)(H,31,32)/b17-16+.
What are the key properties of [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate?
[N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate has a molecular weight of 520.66 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate is sourced from PubChem (CID 158001576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).