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

C21H33BCl2N4O3 — CID 18665497

IUPAC[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
SMILESCl.NC(N)=NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H32BClN4O3.ClH/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);1H/t17-,20?,21?;/m0./s1
InChIKeyPZHUDKSYKXKZQR-HVRUQFDTSA-N
MW471.24 g/mol
LogP2.25
Rot. Bonds9

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

[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride (PubChem CID 18665497) has the molecular formula C21H33BCl2N4O3 and a molecular weight of 471.24 g/mol. Its IUPAC name is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
PubChem CID18665497
Molecular FormulaC21H33BCl2N4O3
Molecular Weight471.24 g/mol
Exact Mass470.20
IUPAC Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
SMILESCl.NC(N)=NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H32BClN4O3.ClH/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);1H/t17-,20?,21?;/m0./s1
InChIKeyPZHUDKSYKXKZQR-HVRUQFDTSA-N
XLogP2.25
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.24
LogP ≤ 52.25
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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665501
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 70273105
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
[(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride
CID 10324705
[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 152750309
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
CID 67705375
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
N-[(2S)-1-amino-6-[(1-amino-2-chloroethylidene)amino]-1-oxohexan-2-yl]benzamide
CID 166634442
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945

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;hydrochloride?
The IUPAC name of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride (CID 18665497) is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is PZHUDKSYKXKZQR-HVRUQFDTSA-N. The full InChI is InChI=1S/C21H32BClN4O3.ClH/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);1H/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;hydrochloride?
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride has a molecular weight of 471.24 g/mol, XLogP of 2.25, 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;hydrochloride is sourced from PubChem (CID 18665497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).