3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide

C30H38N6O9 — CID 156528105

About 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide

3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide (PubChem CID 156528105) has the molecular formula C30H38N6O9 and a molecular weight of 626.67 g/mol. Its IUPAC name is 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 156528105
• Molecular Formula: C30H38N6O9
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C1CCC(N2Cc3cc(NCCNC(=O)Nc4cccc(C(=O)NCCOCCOCCOCO)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H38N6O9/c37-19-45-15-14-44-13-12-43-11-10-32-27(39)20-2-1-3-23(16-20)34-30(42)33-9-8-31-22-4-5-24-21(17-22)18-36(29(24)41)25-6-7-26(38)35-28(25)40/h1-5,16-17,25,31,37H,6-15,18-19H2,(H,32,39)(H2,33,34,42)(H,35,38,40)
• InChIKey: CXMFQZCSGODVKF-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 196.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide (CID 156528105) is 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide is O=C1CCC(N2Cc3cc(NCCNC(=O)Nc4cccc(C(=O)NCCOCCOCCOCO)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is CXMFQZCSGODVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O9/c37-19-45-15-14-44-13-12-43-11-10-32-27(39)20-2-1-3-23(16-20)34-30(42)33-9-8-31-22-4-5-24-21(17-22)18-36(29(24)41)25-6-7-26(38)35-28(25)40/h1-5,16-17,25,31,37H,6-15,18-19H2,(H,32,39)(H2,33,34,42)(H,35,38,40).

What are the key properties of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide?

3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 626.67 g/mol, XLogP of 0.41, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethylcarbamoylamino]-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 156528105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).