About 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid
5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid (PubChem CID 59676371) has the molecular formula C13H20N4O5S2
and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid |
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| PubChem CID | 59676371 |
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| Molecular Formula | C13H20N4O5S2 |
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| Molecular Weight | 376.46 g/mol |
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| Exact Mass | 376.09 |
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| IUPAC Name | 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid |
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| SMILES | C=CC(=O)NCCSSCC(=O)NC(CCC(=O)NN=C)C(=O)O |
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| InChI | InChI=1S/C13H20N4O5S2/c1-3-10(18)15-6-7-23-24-8-12(20)16-9(13(21)22)4-5-11(19)17-14-2/h3,9H,1-2,4-8H2,(H,15,18)(H,16,20)(H,17,19)(H,21,22) |
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| InChIKey | SKEFIMVWQIZYSD-UHFFFAOYSA-N |
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| XLogP | -0.25 |
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| TPSA | 136.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 24 |
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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 | 376.46 |
| LogP ≤ 5 | -0.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid (CID 59676371) is 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid is C=CC(=O)NCCSSCC(=O)NC(CCC(=O)NN=C)C(=O)O.
What is the InChIKey of 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is SKEFIMVWQIZYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S2/c1-3-10(18)15-6-7-23-24-8-12(20)16-9(13(21)22)4-5-11(19)17-14-2/h3,9H,1-2,4-8H2,(H,15,18)(H,16,20)(H,17,19)(H,21,22).
What are the key properties of 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid?
5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 376.46 g/mol, XLogP of -0.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylidenehydrazinyl)-5-oxo-2-[[2-[2-(prop-2-enoylamino)ethyldisulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 59676371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).