2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

C20H30BBr2N3O4 — CID 145402645

IUPAC2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCCO1
InChIInChI=1S/C20H30BBr2N3O4/c1-14(2)11-18(21-29-9-3-7-24-8-4-10-30-21)26-19(27)13-25-20(28)16-12-15(22)5-6-17(16)23/h5-6,12,14,18,24H,3-4,7-11,13H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyGYYMYLVCUOHIPV-SFHVURJKSA-N
MW547.10 g/mol
LogP2.92
Rot. Bonds7

About 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 145402645) has the molecular formula C20H30BBr2N3O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
PubChem CID145402645
Molecular FormulaC20H30BBr2N3O4
Molecular Weight547.10 g/mol
Exact Mass545.07
IUPAC Name2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCCO1
InChIInChI=1S/C20H30BBr2N3O4/c1-14(2)11-18(21-29-9-3-7-24-8-4-10-30-21)26-19(27)13-25-20(28)16-12-15(22)5-6-17(16)23/h5-6,12,14,18,24H,3-4,7-11,13H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyGYYMYLVCUOHIPV-SFHVURJKSA-N
XLogP2.92
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide 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

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
2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 153048772
5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide
CID 159983780
2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402670
2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402729
3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402701
2,5-dibromo-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 114370284
2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402807
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
2,5-dibromo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 114372816
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
(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)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 145402645) is 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Br)ccc1Br)B1OCCCNCCCO1.
What is the InChIKey of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The InChIKey is GYYMYLVCUOHIPV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30BBr2N3O4/c1-14(2)11-18(21-29-9-3-7-24-8-4-10-30-21)26-19(27)13-25-20(28)16-12-15(22)5-6-17(16)23/h5-6,12,14,18,24H,3-4,7-11,13H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 547.10 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 145402645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).