[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid

C28H31BN2O5 — CID 152856233

IUPAC[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCC1)B(O)O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C28H31BN2O5/c32-25(22-14-15-27(30-19-22)36-24-12-5-2-6-13-24)18-23(16-20-8-3-1-4-9-20)28(33)31-26(29(34)35)17-21-10-7-11-21/h1-6,8-9,12-15,19,21,23,26,34-35H,7,10-11,16-18H2,(H,31,33)/t23-,26+/m1/s1
InChIKeyTWPVESGTOMFSQB-BVAGGSTKSA-N
MW486.38 g/mol
LogP3.99
Rot. Bonds12

About [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid

[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid (PubChem CID 152856233) has the molecular formula C28H31BN2O5 and a molecular weight of 486.38 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
PubChem CID152856233
Molecular FormulaC28H31BN2O5
Molecular Weight486.38 g/mol
Exact Mass486.23
IUPAC Name[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCC1)B(O)O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C28H31BN2O5/c32-25(22-14-15-27(30-19-22)36-24-12-5-2-6-13-24)18-23(16-20-8-3-1-4-9-20)28(33)31-26(29(34)35)17-21-10-7-11-21/h1-6,8-9,12-15,19,21,23,26,34-35H,7,10-11,16-18H2,(H,31,33)/t23-,26+/m1/s1
InChIKeyTWPVESGTOMFSQB-BVAGGSTKSA-N
XLogP3.99
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 162039951
2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
(2R)-2-benzyl-N-[4-(cyclobutylmethylsulfonyl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide;molecular hydrogen
CID 167631512
N-[(1-hydroxycyclobutyl)methyl]-6-phenoxypyridine-3-carboxamide
CID 111539349
N-[(1-hydroxycyclopentyl)methyl]-6-phenoxypyridine-3-carboxamide
CID 111333099
3-cyclopropyl-2-[(6-phenylmethoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535706

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid (CID 152856233) is [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid is O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCC1)B(O)O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid?
The InChIKey is TWPVESGTOMFSQB-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H31BN2O5/c32-25(22-14-15-27(30-19-22)36-24-12-5-2-6-13-24)18-23(16-20-8-3-1-4-9-20)28(33)31-26(29(34)35)17-21-10-7-11-21/h1-6,8-9,12-15,19,21,23,26,34-35H,7,10-11,16-18H2,(H,31,33)/t23-,26+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid?
[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid has a molecular weight of 486.38 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid is sourced from PubChem (CID 152856233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).