About [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
[1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (PubChem CID 142038948) has the molecular formula C22H33FN7O5-
and a molecular weight of 494.55 g/mol. Its IUPAC name is [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.
Molecular Properties
| Compound Name | [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide |
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| PubChem CID | 142038948 |
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| Molecular Formula | C22H33FN7O5- |
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| Molecular Weight | 494.55 g/mol |
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| Exact Mass | 494.25 |
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| IUPAC Name | [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide |
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| SMILES | [H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O |
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| InChI | InChI=1S/C22H33FN7O5/c1-4-17(30-10-8-26-20(22(30)35)27-12-15(25)14(2)24)21(34)28-16(11-19(32)33)18(31)13-29(3)9-6-5-7-23/h8,10,16-17,24H,4-7,9,11-13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/q-1/b24-14+ |
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| InChIKey | LCZYYOUTRLAONI-ZVHZXABRSA-N |
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| XLogP | 0.87 |
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| TPSA | 179.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 35 |
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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 | 494.55 |
| LogP ≤ 5 | 0.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The IUPAC name of [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (CID 142038948) is [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.
What is the SMILES notation for [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The canonical SMILES for [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is [H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O.
What is the InChIKey of [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The InChIKey is LCZYYOUTRLAONI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H33FN7O5/c1-4-17(30-10-8-26-20(22(30)35)27-12-15(25)14(2)24)21(34)28-16(11-19(32)33)18(31)13-29(3)9-6-5-7-23/h8,10,16-17,24H,4-7,9,11-13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/q-1/b24-14+.
What are the key properties of [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
[1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide has a molecular weight of 494.55 g/mol, XLogP of 0.87, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is sourced from PubChem (CID 142038948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).