[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

C20H32BClN4O4 — CID 18665483

About [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665483) has the molecular formula C20H32BClN4O4 and a molecular weight of 438.77 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
• PubChem CID: 18665483
• Molecular Formula: C20H32BClN4O4
• Molecular Weight: 438.77 g/mol
• Exact Mass: 438.22
• IUPAC Name: [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O
• InChI: InChI=1S/C20H31BN4O4.ClH/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);1H/t16-,19?,20?;/m0./s1
• InChIKey: CIRJYGYKSNRSAO-RTWVUSEWSA-N
• XLogP: 0.61
• TPSA: 154.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.77
LogP ≤ 5	0.61
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'}

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;hydrochloride?

The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665483) is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?

The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is Cl.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;hydrochloride?

The InChIKey is CIRJYGYKSNRSAO-RTWVUSEWSA-N. The full InChI is InChI=1S/C20H31BN4O4.ClH/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);1H/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;hydrochloride?

[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 438.77 g/mol, XLogP of 0.61, 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;hydrochloride is sourced from PubChem (CID 18665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).