2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid

C29H31N5O8 — CID 129250792

About 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid

2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid (PubChem CID 129250792) has the molecular formula C29H31N5O8 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
• PubChem CID: 129250792
• Molecular Formula: C29H31N5O8
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCNc1ccc(-c2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)O)cc2)nn1
• InChI: InChI=1S/C29H31N5O8/c1-29(2,3)41-28(39)31-16-6-15-30-24-14-13-22(32-33-24)18-9-11-19(12-10-18)40-17-23(27(37)38)42-34-25(35)20-7-4-5-8-21(20)26(34)36/h4-5,7-14,23H,6,15-17H2,1-3H3,(H,30,33)(H,31,39)(H,37,38)
• InChIKey: GDLDUHIOXYATPJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid (CID 129250792) is 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid is CC(C)(C)OC(=O)NCCCNc1ccc(-c2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)O)cc2)nn1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?

The InChIKey is GDLDUHIOXYATPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O8/c1-29(2,3)41-28(39)31-16-6-15-30-24-14-13-22(32-33-24)18-9-11-19(12-10-18)40-17-23(27(37)38)42-34-25(35)20-7-4-5-8-21(20)26(34)36/h4-5,7-14,23H,6,15-17H2,1-3H3,(H,30,33)(H,31,39)(H,37,38).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid?

2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid has a molecular weight of 577.59 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 129250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).