About N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide
N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide (PubChem CID 129312372) has the molecular formula C15H30N6O4S2
and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide.
Molecular Properties
| Compound Name | N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide |
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| PubChem CID | 129312372 |
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| Molecular Formula | C15H30N6O4S2 |
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| Molecular Weight | 422.58 g/mol |
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| Exact Mass | 422.18 |
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| IUPAC Name | N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide |
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| SMILES | CNNC(=O)CCNC(=O)CCCSSCCCC(=O)NCCC(=O)NN |
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| InChI | InChI=1S/C15H30N6O4S2/c1-17-21-15(25)7-9-19-13(23)5-3-11-27-26-10-2-4-12(22)18-8-6-14(24)20-16/h17H,2-11,16H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25) |
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| InChIKey | LBLWVLYSWKVESL-UHFFFAOYSA-N |
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| XLogP | -0.82 |
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| TPSA | 154.45 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 422.58 |
| LogP ≤ 5 | -0.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide?
The IUPAC name of N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide (CID 129312372) is N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide.
What is the SMILES notation for N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide?
The canonical SMILES for N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide is CNNC(=O)CCNC(=O)CCCSSCCCC(=O)NCCC(=O)NN.
What is the InChIKey of N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide?
The InChIKey is LBLWVLYSWKVESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O4S2/c1-17-21-15(25)7-9-19-13(23)5-3-11-27-26-10-2-4-12(22)18-8-6-14(24)20-16/h17H,2-11,16H2,1H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide?
N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide has a molecular weight of 422.58 g/mol, XLogP of -0.82, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydrazinyl-3-oxopropyl)-4-[[4-[[3-(2-methylhydrazinyl)-3-oxopropyl]amino]-4-oxobutyl]disulfanyl]butanamide is sourced from PubChem (CID 129312372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).