[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid

C23H29BN2O4 — CID 102220640

IUPAC[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid
SMILESCC(=O)N(Cc1cccc(B(O)O)c1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H29BN2O4/c1-17(27)26(16-18-9-8-12-20(15-18)24(29)30)22(19-10-4-2-5-11-19)23(28)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21-22,29-30H,3,6-7,13-14,16H2,1H3,(H,25,28)
InChIKeyKWNBZBRWFCKKLJ-UHFFFAOYSA-N
MW408.31 g/mol
LogP1.91
Rot. Bonds7

About [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid

[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid (PubChem CID 102220640) has the molecular formula C23H29BN2O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid
PubChem CID102220640
Molecular FormulaC23H29BN2O4
Molecular Weight408.31 g/mol
Exact Mass408.22
IUPAC Name[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid
SMILESCC(=O)N(Cc1cccc(B(O)O)c1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H29BN2O4/c1-17(27)26(16-18-9-8-12-20(15-18)24(29)30)22(19-10-4-2-5-11-19)23(28)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21-22,29-30H,3,6-7,13-14,16H2,1H3,(H,25,28)
InChIKeyKWNBZBRWFCKKLJ-UHFFFAOYSA-N
XLogP1.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]phenyl]boronic acid
CID 102127298
2-[acetyl(benzyl)amino]-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3216570
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
(2S)-2-[benzyl(3,3-diphenylpropanoyl)amino]-N-cyclohexylbutanamide
CID 100527162
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]but-2-ynamide
CID 166632953
N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide
CID 154926601
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3202922
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 100510531
(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522212

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid (CID 102220640) is [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid is CC(=O)N(Cc1cccc(B(O)O)c1)C(C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The InChIKey is KWNBZBRWFCKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O4/c1-17(27)26(16-18-9-8-12-20(15-18)24(29)30)22(19-10-4-2-5-11-19)23(28)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21-22,29-30H,3,6-7,13-14,16H2,1H3,(H,25,28).
What are the key properties of [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid?
[3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 408.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 102220640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).