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

C21H23BBrFN2O5 — CID 158795494

IUPACN-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
SMILESC=CC1=C(C=C)C(=O)OB([C@H](CC(C)C)NC(=O)CNC(=O)c2cc(Br)ccc2F)O1
InChIInChI=1S/C21H23BBrFN2O5/c1-5-14-17(6-2)30-22(31-21(14)29)18(9-12(3)4)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h5-8,10,12,18H,1-2,9,11H2,3-4H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyGGVLOOGYHRNMGR-SFHVURJKSA-N
MW493.14 g/mol
LogP3.08
Rot. Bonds9

About 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

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 (PubChem CID 158795494) has the molecular formula C21H23BBrFN2O5 and a molecular weight of 493.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
PubChem CID158795494
Molecular FormulaC21H23BBrFN2O5
Molecular Weight493.14 g/mol
Exact Mass492.09
IUPAC NameN-[2-[[(1R)-1-[4,5-bis(ethenyl)-6-oxo-1,3,2-dioxaborinin-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-bromo-2-fluorobenzamide
SMILESC=CC1=C(C=C)C(=O)OB([C@H](CC(C)C)NC(=O)CNC(=O)c2cc(Br)ccc2F)O1
InChIInChI=1S/C21H23BBrFN2O5/c1-5-14-17(6-2)30-22(31-21(14)29)18(9-12(3)4)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h5-8,10,12,18H,1-2,9,11H2,3-4H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyGGVLOOGYHRNMGR-SFHVURJKSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.14
LogP ≤ 53.08
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

2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(4-oxo-1,3,2-benzodioxaborinin-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 153048772
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-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
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
5-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 113219434
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
5-bromo-2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593777
N-(2-amino-2-oxoethyl)-5-bromo-2-fluorobenzamide
CID 9296512
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
5-bromo-2-fluoro-N-pentan-2-ylbenzamide
CID 24700042
3-[(5-bromo-2-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62677096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C=C)C(=O)OB([C@H](CC(C)C)NC(=O)CNC(=O)c2cc(Br)ccc2F)O1.
What is the InChIKey of 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?
The InChIKey is GGVLOOGYHRNMGR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23BBrFN2O5/c1-5-14-17(6-2)30-22(31-21(14)29)18(9-12(3)4)26-19(27)11-25-20(28)15-10-13(23)7-8-16(15)24/h5-8,10,12,18H,1-2,9,11H2,3-4H3,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.14 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).