methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate

C28H29FN2O6 — CID 58045497

IUPACmethyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CCCc2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)oc1C
InChIInChI=1S/C28H29FN2O6/c1-17-25(27(33)35-3)14-22(36-17)6-4-5-19-7-9-20(10-8-19)24-12-11-21(13-26(24)29)31-16-23(37-28(31)34)15-30-18(2)32/h7-14,23H,4-6,15-16H2,1-3H3,(H,30,32)/t23-/m0/s1
InChIKeyGDLBSTKNGYIIHF-QHCPKHFHSA-N
MW508.55 g/mol
LogP4.82
Rot. Bonds9

About methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate

methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate (PubChem CID 58045497) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate
PubChem CID58045497
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Namemethyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CCCc2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)oc1C
InChIInChI=1S/C28H29FN2O6/c1-17-25(27(33)35-3)14-22(36-17)6-4-5-19-7-9-20(10-8-19)24-12-11-21(13-26(24)29)31-16-23(37-28(31)34)15-30-18(2)32/h7-14,23H,4-6,15-16H2,1-3H3,(H,30,32)/t23-/m0/s1
InChIKeyGDLBSTKNGYIIHF-QHCPKHFHSA-N
XLogP4.82
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate (CID 58045497) is methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CCCc2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)oc1C.
What is the InChIKey of methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate?
The InChIKey is GDLBSTKNGYIIHF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-17-25(27(33)35-3)14-22(36-17)6-4-5-19-7-9-20(10-8-19)24-12-11-21(13-26(24)29)31-16-23(37-28(31)34)15-30-18(2)32/h7-14,23H,4-6,15-16H2,1-3H3,(H,30,32)/t23-/m0/s1.
What are the key properties of methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate?
methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 58045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).