4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde

C28H41N3O11 — CID 145256247

About 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde

4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde (PubChem CID 145256247) has the molecular formula C28H41N3O11 and a molecular weight of 595.65 g/mol. Its IUPAC name is 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde.

Molecular Properties

• Compound Name: 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
• PubChem CID: 145256247
• Molecular Formula: C28H41N3O11
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.27
• IUPAC Name: 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
• SMILES: C=O.CCCOCCOCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C(C=O)CCC(=O)NC)C2=O
• InChI: InChI=1S/C27H39N3O10.CH2O/c1-3-10-36-12-14-38-16-17-39-15-13-37-11-9-29-24(33)19-40-22-6-4-5-21-25(22)27(35)30(26(21)34)20(18-31)7-8-23(32)28-2;1-2/h4-6,18,20H,3,7-17,19H2,1-2H3,(H,28,32)(H,29,33);1H2
• InChIKey: VMVCKAVQEAWWBP-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde?

The IUPAC name of 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde (CID 145256247) is 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde.

What is the SMILES notation for 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde?

The canonical SMILES for 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde is C=O.CCCOCCOCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C(C=O)CCC(=O)NC)C2=O.

What is the InChIKey of 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde?

The InChIKey is VMVCKAVQEAWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O10.CH2O/c1-3-10-36-12-14-38-16-17-39-15-13-37-11-9-29-24(33)19-40-22-6-4-5-21-25(22)27(35)30(26(21)34)20(18-31)7-8-23(32)28-2;1-2/h4-6,18,20H,3,7-17,19H2,1-2H3,(H,28,32)(H,29,33);1H2.

What are the key properties of 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde?

4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde has a molecular weight of 595.65 g/mol, XLogP of 0.16, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde is sourced from PubChem (CID 145256247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).