2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate

C30H29N3O8 — CID 167288630

About 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate

2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate (PubChem CID 167288630) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate
• PubChem CID: 167288630
• Molecular Formula: C30H29N3O8
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)c1ccccc1C#CC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C30H29N3O8/c1-30(2,3)29(39)41-17-40-28(38)22-7-5-4-6-19(22)9-12-24(34)31-15-18-8-10-21-20(14-18)16-33(27(21)37)23-11-13-25(35)32-26(23)36/h4-8,10,14,23H,11,13,15-17H2,1-3H3,(H,31,34)(H,32,35,36)
• InChIKey: OTPDYVSRJDGXAT-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate (CID 167288630) is 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate is CC(C)(C)C(=O)OCOC(=O)c1ccccc1C#CC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate?

The InChIKey is OTPDYVSRJDGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-30(2,3)29(39)41-17-40-28(38)22-7-5-4-6-19(22)9-12-24(34)31-15-18-8-10-21-20(14-18)16-33(27(21)37)23-11-13-25(35)32-26(23)36/h4-8,10,14,23H,11,13,15-17H2,1-3H3,(H,31,34)(H,32,35,36).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate?

2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate has a molecular weight of 559.58 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate is sourced from PubChem (CID 167288630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).