tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate

C32H38N4O8 — CID 129250740

About tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate (PubChem CID 129250740) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
• PubChem CID: 129250740
• Molecular Formula: C32H38N4O8
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.27
• IUPAC Name: tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)cn1
• InChI: InChI=1S/C32H38N4O8/c1-31(2,3)42-29(39)26(44-36-27(37)24-10-7-8-11-25(24)28(36)38)20-41-23-14-12-21(13-15-23)22-18-34-35(19-22)17-9-16-33-30(40)43-32(4,5)6/h7-8,10-15,18-19,26H,9,16-17,20H2,1-6H3,(H,33,40)/t26-/m0/s1
• InChIKey: UWXKTIFNMXEQPM-SANMLTNESA-N
• XLogP: 4.78
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
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 tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate (CID 129250740) is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC[C@H](ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)cn1.

What is the InChIKey of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

The InChIKey is UWXKTIFNMXEQPM-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N4O8/c1-31(2,3)42-29(39)26(44-36-27(37)24-10-7-8-11-25(24)28(36)38)20-41-23-14-12-21(13-15-23)22-18-34-35(19-22)17-9-16-33-30(40)43-32(4,5)6/h7-8,10-15,18-19,26H,9,16-17,20H2,1-6H3,(H,33,40)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate?

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate has a molecular weight of 606.68 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate is sourced from PubChem (CID 129250740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).