3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid

C28H29ClN4O8 — CID 135384714

About 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid

3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid (PubChem CID 135384714) has the molecular formula C28H29ClN4O8 and a molecular weight of 585.01 g/mol. Its IUPAC name is 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid
• PubChem CID: 135384714
• Molecular Formula: C28H29ClN4O8
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.17
• IUPAC Name: 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)O)cc2Cl)cn1
• InChI: InChI=1S/C28H29ClN4O8/c1-28(2,3)40-27(38)30-11-6-12-32-15-17(14-31-32)19-10-9-18(13-22(19)29)39-16-23(26(36)37)41-33-24(34)20-7-4-5-8-21(20)25(33)35/h4-5,7-10,13-15,23H,6,11-12,16H2,1-3H3,(H,30,38)(H,36,37)
• InChIKey: BFQOXDWDYRAKMG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid?

The IUPAC name of 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid (CID 135384714) is 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid.

What is the SMILES notation for 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid?

The canonical SMILES for 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)O)cc2Cl)cn1.

What is the InChIKey of 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid?

The InChIKey is BFQOXDWDYRAKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O8/c1-28(2,3)40-27(38)30-11-6-12-32-15-17(14-31-32)19-10-9-18(13-22(19)29)39-16-23(26(36)37)41-33-24(34)20-7-4-5-8-21(20)25(33)35/h4-5,7-10,13-15,23H,6,11-12,16H2,1-3H3,(H,30,38)(H,36,37).

What are the key properties of 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid?

3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid has a molecular weight of 585.01 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid is sourced from PubChem (CID 135384714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).