(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid

C36H34F2N4O8 — CID 68600852

About (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid

(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 68600852) has the molecular formula C36H34F2N4O8 and a molecular weight of 688.68 g/mol. Its IUPAC name is (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 68600852
• Molecular Formula: C36H34F2N4O8
• Molecular Weight: 688.68 g/mol
• Exact Mass: 688.23
• IUPAC Name: (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: CC(C)Oc1ccc(-c2ccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1F
• InChI: InChI=1S/C36H34F2N4O8/c1-19(2)47-29-13-9-22(18-26(29)38)28-14-15-30(48-28)32(43)40-27(34(44)45)17-20-6-12-24(25(37)16-20)31-41-33(50-42-31)21-7-10-23(11-8-21)39-35(46)49-36(3,4)5/h6-16,18-19,27H,17H2,1-5H3,(H,39,46)(H,40,43)(H,44,45)/t27-/m1/s1
• InChIKey: JAZPARUMJDMJCB-HHHXNRCGSA-N
• XLogP: 7.50
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid (CID 68600852) is (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid is CC(C)Oc1ccc(-c2ccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1F.

What is the InChIKey of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is JAZPARUMJDMJCB-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H34F2N4O8/c1-19(2)47-29-13-9-22(18-26(29)38)28-14-15-30(48-28)32(43)40-27(34(44)45)17-20-6-12-24(25(37)16-20)31-41-33(50-42-31)21-7-10-23(11-8-21)39-35(46)49-36(3,4)5/h6-16,18-19,27H,17H2,1-5H3,(H,39,46)(H,40,43)(H,44,45)/t27-/m1/s1.

What are the key properties of (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid?

(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 688.68 g/mol, XLogP of 7.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(3-fluoro-4-propan-2-yloxyphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68600852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).