About (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide (PubChem CID 71455437) has the molecular formula C28H32N6O6S2
and a molecular weight of 612.73 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide.
Molecular Properties
| Compound Name | (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide |
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| PubChem CID | 71455437 |
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| Molecular Formula | C28H32N6O6S2 |
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| Molecular Weight | 612.73 g/mol |
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| Exact Mass | 612.18 |
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| IUPAC Name | (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide |
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| SMILES | COc1ccc2[nH]cc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3c[nH]c4ccc(OC)cc34)=N/O)c2c1 |
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| InChI | InChI=1S/C28H32N6O6S2/c1-39-19-3-5-23-21(13-19)17(15-31-23)11-25(33-37)27(35)29-7-9-41-42-10-8-30-28(36)26(34-38)12-18-16-32-24-6-4-20(40-2)14-22(18)24/h3-6,13-16,31-32,37-38H,7-12H2,1-2H3,(H,29,35)(H,30,36)/b33-25+,34-26+ |
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| InChIKey | DEUHAKGBTXORPE-BCEWYCLDSA-N |
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| XLogP | 3.73 |
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| TPSA | 173.42 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.73 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
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-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)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-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide (CID 71455437) is (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide is COc1ccc2[nH]cc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3c[nH]c4ccc(OC)cc34)=N/O)c2c1.
What is the InChIKey of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide?
The InChIKey is DEUHAKGBTXORPE-BCEWYCLDSA-N. The full InChI is InChI=1S/C28H32N6O6S2/c1-39-19-3-5-23-21(13-19)17(15-31-23)11-25(33-37)27(35)29-7-9-41-42-10-8-30-28(36)26(34-38)12-18-16-32-24-6-4-20(40-2)14-22(18)24/h3-6,13-16,31-32,37-38H,7-12H2,1-2H3,(H,29,35)(H,30,36)/b33-25+,34-26+.
What are the key properties of (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide?
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide has a molecular weight of 612.73 g/mol, XLogP of 3.73, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide is sourced from PubChem (CID 71455437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).