tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate

C34H45N3O9 — CID 87298219

About tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate

tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate (PubChem CID 87298219) has the molecular formula C34H45N3O9 and a molecular weight of 639.75 g/mol. Its IUPAC name is tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
• PubChem CID: 87298219
• Molecular Formula: C34H45N3O9
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.32
• IUPAC Name: tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
• SMILES: CCOc1cc(C(CCC(=O)N(OC(=O)OC(C)(C)C)OC(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C34H45N3O9/c1-9-43-27-19-22(15-17-26(27)42-8)25(16-18-28(38)37(46-34(5,6)7)45-32(41)44-33(2,3)4)36-20-23-11-10-12-24(29(23)31(36)40)35-30(39)21-13-14-21/h10-12,15,17,19,21,25H,9,13-14,16,18,20H2,1-8H3,(H,35,39)
• InChIKey: JDKJCCWJYLUJDL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate?

The IUPAC name of tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate (CID 87298219) is tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate.

What is the SMILES notation for tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate?

The canonical SMILES for tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate is CCOc1cc(C(CCC(=O)N(OC(=O)OC(C)(C)C)OC(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.

What is the InChIKey of tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate?

The InChIKey is JDKJCCWJYLUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O9/c1-9-43-27-19-22(15-17-26(27)42-8)25(16-18-28(38)37(46-34(5,6)7)45-32(41)44-33(2,3)4)36-20-23-11-10-12-24(29(23)31(36)40)35-30(39)21-13-14-21/h10-12,15,17,19,21,25H,9,13-14,16,18,20H2,1-8H3,(H,35,39).

What are the key properties of tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate?

tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate has a molecular weight of 639.75 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate is sourced from PubChem (CID 87298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).