2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate

C23H40N4O9 — CID 71121241

About 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate

2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate (PubChem CID 71121241) has the molecular formula C23H40N4O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
• PubChem CID: 71121241
• Molecular Formula: C23H40N4O9
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
• SMILES: COCCNC(=O)COCCNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)CC(C)C1=O
• InChI: InChI=1S/C23H40N4O9/c1-18-16-21(30)27(22(18)31)10-5-3-4-6-19(28)24-8-12-34-14-15-36-23(32)26-9-13-35-17-20(29)25-7-11-33-2/h18H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,32)
• InChIKey: FPSCBPHRBQCNPY-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?

The IUPAC name of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate (CID 71121241) is 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?

The canonical SMILES for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate is COCCNC(=O)COCCNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)CC(C)C1=O.

What is the InChIKey of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?

The InChIKey is FPSCBPHRBQCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O9/c1-18-16-21(30)27(22(18)31)10-5-3-4-6-19(28)24-8-12-34-14-15-36-23(32)26-9-13-35-17-20(29)25-7-11-33-2/h18H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,26,32).

What are the key properties of 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate?

2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate has a molecular weight of 516.59 g/mol, XLogP of -0.42, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate is sourced from PubChem (CID 71121241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).