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

C22H36BClN4O4 — CID 18665501

IUPAC[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCCOC12CCC(c3ccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C22H35BN4O4.ClH/c1-2-31-22-12-9-21(10-13-22,11-14-22)17-7-5-16(6-8-17)19(28)27-18(23(29)30)4-3-15-26-20(24)25;/h5-8,18,29-30H,2-4,9-15H2,1H3,(H,27,28)(H4,24,25,26);1H/t18-,21?,22?;/m0./s1
InChIKeyLAVOVQQOIWTHPF-JEYCRDNMSA-N
MW466.82 g/mol
LogP1.65
Rot. Bonds10

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

[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665501) has the molecular formula C22H36BClN4O4 and a molecular weight of 466.82 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665501
Molecular FormulaC22H36BClN4O4
Molecular Weight466.82 g/mol
Exact Mass466.25
IUPAC Name[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCCOC12CCC(c3ccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C22H35BN4O4.ClH/c1-2-31-22-12-9-21(10-13-22,11-14-22)17-7-5-16(6-8-17)19(28)27-18(23(29)30)4-3-15-26-20(24)25;/h5-8,18,29-30H,2-4,9-15H2,1H3,(H,27,28)(H4,24,25,26);1H/t18-,21?,22?;/m0./s1
InChIKeyLAVOVQQOIWTHPF-JEYCRDNMSA-N
XLogP1.65
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.82
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride with MolForge

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Related Compounds

[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
CID 18665497
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
[(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
[(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
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
CID 67705375
methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
CID 10281988
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665501) is [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is CCOC12CCC(c3ccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)cc3)(CC1)CC2.Cl.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is LAVOVQQOIWTHPF-JEYCRDNMSA-N. The full InChI is InChI=1S/C22H35BN4O4.ClH/c1-2-31-22-12-9-21(10-13-22,11-14-22)17-7-5-16(6-8-17)19(28)27-18(23(29)30)4-3-15-26-20(24)25;/h5-8,18,29-30H,2-4,9-15H2,1H3,(H,27,28)(H4,24,25,26);1H/t18-,21?,22?;/m0./s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 466.82 g/mol, XLogP of 1.65, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).