[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

C15H18BBr2F3N2O4 — CID 145402830

IUPAC[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)cc(C(F)(F)F)c1Br)B(O)O
InChIInChI=1S/C15H18BBr2F3N2O4/c1-7(2)3-11(16(26)27)23-12(24)6-22-14(25)9-4-8(17)5-10(13(9)18)15(19,20)21/h4-5,7,11,26-27H,3,6H2,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeyUBHAGJUYXAUCSX-NSHDSACASA-N
MW517.93 g/mol
LogP2.50
Rot. Bonds7

About [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 145402830) has the molecular formula C15H18BBr2F3N2O4 and a molecular weight of 517.93 g/mol. Its IUPAC name is [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID145402830
Molecular FormulaC15H18BBr2F3N2O4
Molecular Weight517.93 g/mol
Exact Mass515.97
IUPAC Name[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)cc(C(F)(F)F)c1Br)B(O)O
InChIInChI=1S/C15H18BBr2F3N2O4/c1-7(2)3-11(16(26)27)23-12(24)6-22-14(25)9-4-8(17)5-10(13(9)18)15(19,20)21/h4-5,7,11,26-27H,3,6H2,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeyUBHAGJUYXAUCSX-NSHDSACASA-N
XLogP2.50
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402716
[(1R)-1-[[2-[(6-bromo-2,3-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402563
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
CID 175673881
N-[2-[(1-amino-4-methylpentan-2-yl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 119586725
[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid
CID 76584676
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 145402606
[(1R)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789803

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 145402830) is [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)cc(C(F)(F)F)c1Br)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is UBHAGJUYXAUCSX-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BBr2F3N2O4/c1-7(2)3-11(16(26)27)23-12(24)6-22-14(25)9-4-8(17)5-10(13(9)18)15(19,20)21/h4-5,7,11,26-27H,3,6H2,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1.
What are the key properties of [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 517.93 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 145402830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).