[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid

C26H25BFN3O6 — CID 164610442

IUPAC[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25BFN3O6/c1-16(32)29-14-22-15-31(26(34)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)13-30-25(33)19-3-2-4-20(11-19)27(35)36/h2-12,22,35-36H,13-15H2,1H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyWAZXDVDBBHMTII-QFIPXVFZSA-N
MW505.31 g/mol
LogP1.56
Rot. Bonds8

About [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid

[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 164610442) has the molecular formula C26H25BFN3O6 and a molecular weight of 505.31 g/mol. Its IUPAC name is [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
PubChem CID164610442
Molecular FormulaC26H25BFN3O6
Molecular Weight505.31 g/mol
Exact Mass505.18
IUPAC Name[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25BFN3O6/c1-16(32)29-14-22-15-31(26(34)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)13-30-25(33)19-3-2-4-20(11-19)27(35)36/h2-12,22,35-36H,13-15H2,1H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyWAZXDVDBBHMTII-QFIPXVFZSA-N
XLogP1.56
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid (CID 164610442) is [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is WAZXDVDBBHMTII-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25BFN3O6/c1-16(32)29-14-22-15-31(26(34)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)13-30-25(33)19-3-2-4-20(11-19)27(35)36/h2-12,22,35-36H,13-15H2,1H3,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 505.31 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 164610442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).