3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid

C34H37FN6O7 — CID 68594531

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 68594531) has the molecular formula C34H37FN6O7 and a molecular weight of 660.70 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid
• PubChem CID: 68594531
• Molecular Formula: C34H37FN6O7
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.27
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(N2CCN(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
• InChI: InChI=1S/C34H37FN6O7/c1-34(2,3)47-33(45)36-23-8-6-22(7-9-23)30-38-29(39-48-30)26-14-5-21(19-27(26)35)20-28(31(42)43)37-32(44)41-17-15-40(16-18-41)24-10-12-25(46-4)13-11-24/h5-14,19,28H,15-18,20H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)
• InChIKey: XEUGOSJRDATQFV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 159.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid (CID 68594531) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid is COc1ccc(N2CCN(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1.

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

The InChIKey is XEUGOSJRDATQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O7/c1-34(2,3)47-33(45)36-23-8-6-22(7-9-23)30-38-29(39-48-30)26-14-5-21(19-27(26)35)20-28(31(42)43)37-32(44)41-17-15-40(16-18-41)24-10-12-25(46-4)13-11-24/h5-14,19,28H,15-18,20H2,1-4H3,(H,36,45)(H,37,44)(H,42,43).

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

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 660.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68594531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).