About [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (PubChem CID 18665430) has the molecular formula C21H33BN4O4
and a molecular weight of 416.33 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid |
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| PubChem CID | 18665430 |
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| Molecular Formula | C21H33BN4O4 |
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| Molecular Weight | 416.33 g/mol |
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| Exact Mass | 416.26 |
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| IUPAC Name | [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid |
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| SMILES | COC12CCC(c3cccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)c3)(CC1)CC2 |
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| InChI | InChI=1S/C21H33BN4O4/c1-30-21-10-7-20(8-11-21,9-12-21)16-5-2-4-15(14-16)18(27)26-17(22(28)29)6-3-13-25-19(23)24/h2,4-5,14,17,28-29H,3,6-13H2,1H3,(H,26,27)(H4,23,24,25)/t17-,20?,21?/m0/s1 |
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| InChIKey | ULDVZHLGSRMKDZ-RPCJCACASA-N |
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| XLogP | 0.84 |
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| TPSA | 143.19 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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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 | 416.33 |
| LogP ≤ 5 | 0.84 |
| H-Bond Donors ≤ 5 | 5 |
| 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-methoxy-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-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (CID 18665430) is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is COC12CCC(c3cccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)c3)(CC1)CC2.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The InChIKey is ULDVZHLGSRMKDZ-RPCJCACASA-N. The full InChI is InChI=1S/C21H33BN4O4/c1-30-21-10-7-20(8-11-21,9-12-21)16-5-2-4-15(14-16)18(27)26-17(22(28)29)6-3-13-25-19(23)24/h2,4-5,14,17,28-29H,3,6-13H2,1H3,(H,26,27)(H4,23,24,25)/t17-,20?,21?/m0/s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid has a molecular weight of 416.33 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is sourced from PubChem (CID 18665430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).