2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide

C21H21BBr2N2O5 — CID 153048772

IUPAC2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OC(=O)c2ccccc2O1
InChIInChI=1S/C21H21BBr2N2O5/c1-12(2)9-18(22-30-17-6-4-3-5-14(17)21(29)31-22)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyVHDJCRWZONNQJV-SFHVURJKSA-N
MW552.03 g/mol
LogP3.75
Rot. Bonds7

About 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide

2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide (PubChem CID 153048772) has the molecular formula C21H21BBr2N2O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
PubChem CID153048772
Molecular FormulaC21H21BBr2N2O5
Molecular Weight552.03 g/mol
Exact Mass549.99
IUPAC Name2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OC(=O)c2ccccc2O1
InChIInChI=1S/C21H21BBr2N2O5/c1-12(2)9-18(22-30-17-6-4-3-5-14(17)21(29)31-22)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyVHDJCRWZONNQJV-SFHVURJKSA-N
XLogP3.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 163475472
2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
N-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
CID 158795494
N-[2-[[(1R)-1-(6-amino-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 163757720
2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402744
5-chloro-2-cyano-N-[2-[[(1R)-1-(7-methoxy-4-oxo-1,3,2-benzodioxaborinin-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 163774402
2-[(1R)-1-[[2-[(2-bromo-5-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(carboxymethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 145402756
2,5-dibromo-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 114370284
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(5R)-4-oxo-5-phenyl-1,3,2-dioxaborolan-2-yl]butyl]amino]-2-oxoethyl]benzamide
CID 69035657
N-[2-[[(1R)-1-[4,4-bis[2-(dimethylamino)-2-oxoethyl]-5-oxo-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
CID 140759194
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide (CID 153048772) is 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OC(=O)c2ccccc2O1.
What is the InChIKey of 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide?
The InChIKey is VHDJCRWZONNQJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BBr2N2O5/c1-12(2)9-18(22-30-17-6-4-3-5-14(17)21(29)31-22)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide?
2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide has a molecular weight of 552.03 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 153048772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).