3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid

C33H37FN6O7S — CID 53371768

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 53371768) has the molecular formula C33H37FN6O7S and a molecular weight of 680.76 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-methylphenyl)piperazin-1-yl]sulfonylamino]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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid
• PubChem CID: 53371768
• Molecular Formula: C33H37FN6O7S
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.24
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid
• SMILES: Cc1ccc(N2CCN(S(=O)(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)CC2)cc1
• InChI: InChI=1S/C33H37FN6O7S/c1-21-5-12-25(13-6-21)39-15-17-40(18-16-39)48(44,45)38-28(31(41)42)20-22-7-14-26(27(34)19-22)29-36-30(47-37-29)23-8-10-24(11-9-23)35-32(43)46-33(2,3)4/h5-14,19,28,38H,15-18,20H2,1-4H3,(H,35,43)(H,41,42)
• InChIKey: WGDPRNDOVYLICV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 167.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-methylphenyl)piperazin-1-yl]sulfonylamino]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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid (CID 53371768) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]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-methylphenyl)piperazin-1-yl]sulfonylamino]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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid is Cc1ccc(N2CCN(S(=O)(=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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid?

The InChIKey is WGDPRNDOVYLICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O7S/c1-21-5-12-25(13-6-21)39-15-17-40(18-16-39)48(44,45)38-28(31(41)42)20-22-7-14-26(27(34)19-22)29-36-30(47-37-29)23-8-10-24(11-9-23)35-32(43)46-33(2,3)4/h5-14,19,28,38H,15-18,20H2,1-4H3,(H,35,43)(H,41,42).

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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid?

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 680.76 g/mol, XLogP of 4.85, 10 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-methylphenyl)piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 53371768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).