About 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate (PubChem CID 123561638) has the molecular formula C17H26N2O5S2
and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate.
Molecular Properties
| Compound Name | 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate |
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| PubChem CID | 123561638 |
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| Molecular Formula | C17H26N2O5S2 |
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| Molecular Weight | 402.54 g/mol |
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| Exact Mass | 402.13 |
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| IUPAC Name | 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate |
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| SMILES | C=CC(=O)NCNCCC(=C)C(=O)OCCSSCCOC(=O)C(=C)C |
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| InChI | InChI=1S/C17H26N2O5S2/c1-5-15(20)19-12-18-7-6-14(4)17(22)24-9-11-26-25-10-8-23-16(21)13(2)3/h5,18H,1-2,4,6-12H2,3H3,(H,19,20) |
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| InChIKey | MSBZSNVHNQAGMS-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 93.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 402.54 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 2 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate (CID 123561638) is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate is C=CC(=O)NCNCCC(=C)C(=O)OCCSSCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The InChIKey is MSBZSNVHNQAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-5-15(20)19-12-18-7-6-14(4)17(22)24-9-11-26-25-10-8-23-16(21)13(2)3/h5,18H,1-2,4,6-12H2,3H3,(H,19,20).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate has a molecular weight of 402.54 g/mol, XLogP of 1.83, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate is sourced from PubChem (CID 123561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).