About (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide (PubChem CID 155554090) has the molecular formula C28H38N4O4S2
and a molecular weight of 558.77 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide.
Molecular Properties
| Compound Name | (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide |
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| PubChem CID | 155554090 |
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| Molecular Formula | C28H38N4O4S2 |
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| Molecular Weight | 558.77 g/mol |
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| Exact Mass | 558.23 |
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| IUPAC Name | (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide |
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| SMILES | CC(C)c1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)C)cc2)=N/O)cc1 |
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| InChI | InChI=1S/C28H38N4O4S2/c1-19(2)23-9-5-21(6-10-23)17-25(31-35)27(33)29-13-15-37-38-16-14-30-28(34)26(32-36)18-22-7-11-24(12-8-22)20(3)4/h5-12,19-20,35-36H,13-18H2,1-4H3,(H,29,33)(H,30,34)/b31-25+,32-26+ |
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| InChIKey | WEIJOFSUBZRXGT-YESHOFFLSA-N |
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| XLogP | 4.99 |
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| TPSA | 123.38 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.77 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide (CID 155554090) is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)C)cc2)=N/O)cc1.
What is the InChIKey of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The InChIKey is WEIJOFSUBZRXGT-YESHOFFLSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-19(2)23-9-5-21(6-10-23)17-25(31-35)27(33)29-13-15-37-38-16-14-30-28(34)26(32-36)18-22-7-11-24(12-8-22)20(3)4/h5-12,19-20,35-36H,13-18H2,1-4H3,(H,29,33)(H,30,34)/b31-25+,32-26+.
What are the key properties of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide?
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide has a molecular weight of 558.77 g/mol, XLogP of 4.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 155554090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).