About 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (PubChem CID 59488424) has the molecular formula C22H42N4O10S7
and a molecular weight of 747.06 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.
Molecular Properties
| Compound Name | 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate |
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| PubChem CID | 59488424 |
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| Molecular Formula | C22H42N4O10S7 |
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| Molecular Weight | 747.06 g/mol |
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| Exact Mass | 746.09 |
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| IUPAC Name | 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate |
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| SMILES | O=C(NCSCSC/N=C\OOCCSCCO)OCCSCCOO/C=N/CSCSCNC(=O)OCCSCCO |
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| InChI | InChI=1S/C22H42N4O10S7/c27-1-7-37-9-3-31-21(29)25-17-42-19-41-16-24-14-36-34-6-12-39-10-4-32-22(30)26-18-43-20-40-15-23-13-35-33-5-11-38-8-2-28/h13-14,27-28H,1-12,15-20H2,(H,25,29)(H,26,30)/b23-13-,24-14+ |
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| InChIKey | CUBIKFMCYLVSTK-NQGGHMMCSA-N |
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| XLogP | 3.25 |
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| TPSA | 178.76 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 747.06 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (CID 59488424) is 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is O=C(NCSCSC/N=C\OOCCSCCO)OCCSCCOO/C=N/CSCSCNC(=O)OCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The InChIKey is CUBIKFMCYLVSTK-NQGGHMMCSA-N. The full InChI is InChI=1S/C22H42N4O10S7/c27-1-7-37-9-3-31-21(29)25-17-42-19-41-16-24-14-36-34-6-12-39-10-4-32-22(30)26-18-43-20-40-15-23-13-35-33-5-11-38-8-2-28/h13-14,27-28H,1-12,15-20H2,(H,25,29)(H,26,30)/b23-13-,24-14+.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate has a molecular weight of 747.06 g/mol, XLogP of 3.25, 32 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 59488424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).