[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid

C21H32BClN4O3 — CID 18665498

IUPAC[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H32BClN4O3/c23-21-11-8-20(9-12-21,10-13-21)16-6-4-15(5-7-16)18(28)27-17(22(29)30)3-1-2-14-26-19(24)25/h4-7,17,29-30H,1-3,8-14H2,(H,27,28)(H4,24,25,26)/t17-,20?,21?/m0/s1
InChIKeyXSGIYXCCYKYIRO-RPCJCACASA-N
MW434.78 g/mol
LogP1.82
Rot. Bonds9

About [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid

[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid (PubChem CID 18665498) has the molecular formula C21H32BClN4O3 and a molecular weight of 434.78 g/mol. Its IUPAC name is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid
PubChem CID18665498
Molecular FormulaC21H32BClN4O3
Molecular Weight434.78 g/mol
Exact Mass434.23
IUPAC Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H32BClN4O3/c23-21-11-8-20(9-12-21,10-13-21)16-6-4-15(5-7-16)18(28)27-17(22(29)30)3-1-2-14-26-19(24)25/h4-7,17,29-30H,1-3,8-14H2,(H,27,28)(H4,24,25,26)/t17-,20?,21?/m0/s1
InChIKeyXSGIYXCCYKYIRO-RPCJCACASA-N
XLogP1.82
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.78
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid with MolForge

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Related Compounds

[(1R)-4-(diaminomethylideneamino)-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
CID 44288435
3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride
CID 134139565
4-chloro-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]-N-(2,2-diphenylethyl)benzamide
CID 9827420
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665430
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665431
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665483
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665484
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665487
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665490
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665491
[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665492
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
CID 18665493

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid?
The IUPAC name of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid (CID 18665498) is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid?
The canonical SMILES for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid is NC(N)=NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid?
The InChIKey is XSGIYXCCYKYIRO-RPCJCACASA-N. The full InChI is InChI=1S/C21H32BClN4O3/c23-21-11-8-20(9-12-21,10-13-21)16-6-4-15(5-7-16)18(28)27-17(22(29)30)3-1-2-14-26-19(24)25/h4-7,17,29-30H,1-3,8-14H2,(H,27,28)(H4,24,25,26)/t17-,20?,21?/m0/s1.
What are the key properties of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid?
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid has a molecular weight of 434.78 g/mol, XLogP of 1.82, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid is sourced from PubChem (CID 18665498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).