N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid

C23H26BF2N3O5 — CID 58721922

IUPACN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid
SMILESCB(O)N(CC(=O)CF)Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C23H26BF2N3O5/c1-15(30)27-11-20-14-29(23(32)34-20)18-7-8-21(22(26)9-18)17-5-3-16(4-6-17)12-28(24(2)33)13-19(31)10-25/h3-9,20,33H,10-14H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyCMKUZDRWKINVLU-FQEVSTJZSA-N
MW473.29 g/mol
LogP2.40
Rot. Bonds10

About N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid

N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid (PubChem CID 58721922) has the molecular formula C23H26BF2N3O5 and a molecular weight of 473.29 g/mol. Its IUPAC name is N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid.

Molecular Properties

Compound NameN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid
PubChem CID58721922
Molecular FormulaC23H26BF2N3O5
Molecular Weight473.29 g/mol
Exact Mass473.19
IUPAC NameN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid
SMILESCB(O)N(CC(=O)CF)Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C23H26BF2N3O5/c1-15(30)27-11-20-14-29(23(32)34-20)18-7-8-21(22(26)9-18)17-5-3-16(4-6-17)12-28(24(2)33)13-19(31)10-25/h3-9,20,33H,10-14H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyCMKUZDRWKINVLU-FQEVSTJZSA-N
XLogP2.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[[2-fluoroethyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11704439
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[4-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082341
N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11606808
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403845
N-[[(5S)-3-[4-[4-(4,5-dihydroimidazol-1-ylmethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70653707
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[3-[3-fluoro-4-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274175

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid?
The IUPAC name of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid (CID 58721922) is N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid.
What is the SMILES notation for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid?
The canonical SMILES for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid is CB(O)N(CC(=O)CF)Cc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid?
The InChIKey is CMKUZDRWKINVLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26BF2N3O5/c1-15(30)27-11-20-14-29(23(32)34-20)18-7-8-21(22(26)9-18)17-5-3-16(4-6-17)12-28(24(2)33)13-19(31)10-25/h3-9,20,33H,10-14H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid?
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid has a molecular weight of 473.29 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoro-2-oxopropyl)-methylboronamidic acid is sourced from PubChem (CID 58721922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).