[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C23H28BCl2NO5 — CID 162189846

IUPAC[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1cc(Cl)cc(-c2ccccc2)c1Cl)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H28BCl2NO5/c1-13(2)9-21(24(31)32)27-23(30)17(14(3)28)12-20(29)19-11-16(25)10-18(22(19)26)15-7-5-4-6-8-15/h4-8,10-11,13-14,17,21,28,31-32H,9,12H2,1-3H3,(H,27,30)/t14-,17+,21+/m1/s1
InChIKeyZHRDAKWWZUXHBF-FNXXIHLHSA-N
MW480.20 g/mol
LogP3.77
Rot. Bonds10

About [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 162189846) has the molecular formula C23H28BCl2NO5 and a molecular weight of 480.20 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID162189846
Molecular FormulaC23H28BCl2NO5
Molecular Weight480.20 g/mol
Exact Mass479.14
IUPAC Name[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1cc(Cl)cc(-c2ccccc2)c1Cl)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H28BCl2NO5/c1-13(2)9-21(24(31)32)27-23(30)17(14(3)28)12-20(29)19-11-16(25)10-18(22(19)26)15-7-5-4-6-8-15/h4-8,10-11,13-14,17,21,28,31-32H,9,12H2,1-3H3,(H,27,30)/t14-,17+,21+/m1/s1
InChIKeyZHRDAKWWZUXHBF-FNXXIHLHSA-N
XLogP3.77
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.20
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid 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)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301938
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
CID 58080066
2,5-dichloro-3-phenylbenzoic acid
CID 70699464
[1-[[4-(2,5-dichloro-4-deuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552392
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 155559396
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552394
[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 165382056

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 162189846) is [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1cc(Cl)cc(-c2ccccc2)c1Cl)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ZHRDAKWWZUXHBF-FNXXIHLHSA-N. The full InChI is InChI=1S/C23H28BCl2NO5/c1-13(2)9-21(24(31)32)27-23(30)17(14(3)28)12-20(29)19-11-16(25)10-18(22(19)26)15-7-5-4-6-8-15/h4-8,10-11,13-14,17,21,28,31-32H,9,12H2,1-3H3,(H,27,30)/t14-,17+,21+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 480.20 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 162189846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).