About [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (PubChem CID 18665484) has the molecular formula C20H31BN4O4
and a molecular weight of 402.30 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid |
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| PubChem CID | 18665484 |
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| Molecular Formula | C20H31BN4O4 |
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| Molecular Weight | 402.30 g/mol |
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| Exact Mass | 402.24 |
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| IUPAC Name | [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid |
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| SMILES | NC(N)=NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O |
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| InChI | InChI=1S/C20H31BN4O4/c22-18(23)24-12-2-5-16(21(28)29)25-17(26)14-3-1-4-15(13-14)19-6-9-20(27,10-7-19)11-8-19/h1,3-4,13,16,27-29H,2,5-12H2,(H,25,26)(H4,22,23,24)/t16-,19?,20?/m0/s1 |
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| InChIKey | XBUHIINOFVBTTM-DZIBYMRMSA-N |
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| XLogP | 0.19 |
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| TPSA | 154.19 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 402.30 |
| LogP ≤ 5 | 0.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (CID 18665484) is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is NC(N)=NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The InChIKey is XBUHIINOFVBTTM-DZIBYMRMSA-N. The full InChI is InChI=1S/C20H31BN4O4/c22-18(23)24-12-2-5-16(21(28)29)25-17(26)14-3-1-4-15(13-14)19-6-9-20(27,10-7-19)11-8-19/h1,3-4,13,16,27-29H,2,5-12H2,(H,25,26)(H4,22,23,24)/t16-,19?,20?/m0/s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid has a molecular weight of 402.30 g/mol, XLogP of 0.19, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is sourced from PubChem (CID 18665484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).