benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H26BrFN4O6 — CID 166021450

About benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166021450) has the molecular formula C28H26BrFN4O6 and a molecular weight of 613.44 g/mol. Its IUPAC name is benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 166021450
• Molecular Formula: C28H26BrFN4O6
• Molecular Weight: 613.44 g/mol
• Exact Mass: 612.10
• IUPAC Name: benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H26BrFN4O6/c1-28(2,3)39-27(36)32-22(26(35)37-16-17-7-5-4-6-8-17)14-23-33-24(34-40-23)18-9-11-20(12-10-18)38-25-21(30)13-19(29)15-31-25/h4-13,15,22H,14,16H2,1-3H3,(H,32,36)/t22-/m0/s1
• InChIKey: HROAMFYWDKTARK-QFIPXVFZSA-N
• XLogP: 6.00
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.44
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166021450) is benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HROAMFYWDKTARK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26BrFN4O6/c1-28(2,3)39-27(36)32-22(26(35)37-16-17-7-5-4-6-8-17)14-23-33-24(34-40-23)18-9-11-20(12-10-18)38-25-21(30)13-19(29)15-31-25/h4-13,15,22H,14,16H2,1-3H3,(H,32,36)/t22-/m0/s1.

What are the key properties of benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 613.44 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166021450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).