tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate

C35H43N4O9+ — CID 166746259

About tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate (PubChem CID 166746259) has the molecular formula C35H43N4O9+ and a molecular weight of 663.75 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate
• PubChem CID: 166746259
• Molecular Formula: C35H43N4O9+
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.30
• IUPAC Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)NCCCOC1Cn2cc(-c3ccc(OCC(ON4C(=O)c5ccccc5C4=O)C(=O)OC(C)(C)C)cc3)c[n+]2C1
• InChI: InChI=1S/C35H42N4O9/c1-34(2,3)46-32(42)29(48-39-30(40)27-10-7-8-11-28(27)31(39)41)22-45-25-14-12-23(13-15-25)24-18-37-20-26(21-38(37)19-24)44-17-9-16-36-33(43)47-35(4,5)6/h7-8,10-15,18-19,26,29H,9,16-17,20-22H2,1-6H3/p+1
• InChIKey: JSBQYFGGJMDGEZ-UHFFFAOYSA-O
• XLogP: 4.07
• TPSA: 138.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	4.07
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate?

The IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate (CID 166746259) is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate?

The canonical SMILES for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate is CC(C)(C)OC(=O)NCCCOC1Cn2cc(-c3ccc(OCC(ON4C(=O)c5ccccc5C4=O)C(=O)OC(C)(C)C)cc3)c[n+]2C1.

What is the InChIKey of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate?

The InChIKey is JSBQYFGGJMDGEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N4O9/c1-34(2,3)46-32(42)29(48-39-30(40)27-10-7-8-11-28(27)31(39)41)22-45-25-14-12-23(13-15-25)24-18-37-20-26(21-38(37)19-24)44-17-9-16-36-33(43)47-35(4,5)6/h7-8,10-15,18-19,26,29H,9,16-17,20-22H2,1-6H3/p+1.

What are the key properties of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate?

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate has a molecular weight of 663.75 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]propanoate is sourced from PubChem (CID 166746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).