About N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide
N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide (PubChem CID 58003276) has the molecular formula C14H24N6O6S2
and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide.
Molecular Properties
| Compound Name | N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide |
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| PubChem CID | 58003276 |
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| Molecular Formula | C14H24N6O6S2 |
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| Molecular Weight | 436.52 g/mol |
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| Exact Mass | 436.12 |
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| IUPAC Name | N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide |
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| SMILES | CC(=O)NC(NC(=O)CCC(=O)NNC(=O)CCS)C(=O)NNC(=O)CCS |
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| InChI | InChI=1S/C14H24N6O6S2/c1-8(21)15-13(14(26)20-19-12(25)5-7-28)16-9(22)2-3-10(23)17-18-11(24)4-6-27/h13,27-28H,2-7H2,1H3,(H,15,21)(H,16,22)(H,17,23)(H,18,24)(H,19,25)(H,20,26) |
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| InChIKey | DFWSQERLLVVPCW-UHFFFAOYSA-N |
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| XLogP | -2.72 |
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| TPSA | 174.60 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.52 |
| LogP ≤ 5 | -2.72 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide?
The IUPAC name of N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide (CID 58003276) is N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide.
What is the SMILES notation for N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide?
The canonical SMILES for N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide is CC(=O)NC(NC(=O)CCC(=O)NNC(=O)CCS)C(=O)NNC(=O)CCS.
What is the InChIKey of N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide?
The InChIKey is DFWSQERLLVVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O6S2/c1-8(21)15-13(14(26)20-19-12(25)5-7-28)16-9(22)2-3-10(23)17-18-11(24)4-6-27/h13,27-28H,2-7H2,1H3,(H,15,21)(H,16,22)(H,17,23)(H,18,24)(H,19,25)(H,20,26).
What are the key properties of N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide?
N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide has a molecular weight of 436.52 g/mol, XLogP of -2.72, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetamido-2-oxo-2-[2-(3-sulfanylpropanoyl)hydrazinyl]ethyl]-4-oxo-4-[2-(3-sulfanylpropanoyl)hydrazinyl]butanamide is sourced from PubChem (CID 58003276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).