[1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate

C24H44N4O8 — CID 166733523

About [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate

[1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate (PubChem CID 166733523) has the molecular formula C24H44N4O8 and a molecular weight of 516.64 g/mol. Its IUPAC name is [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate
• PubChem CID: 166733523
• Molecular Formula: C24H44N4O8
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.32
• IUPAC Name: [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate
• SMILES: CCNC(=O)C1CC(OC(C)=O)CN1C(=O)C(NC(=O)COCCOCCOCCNC)C(C)(C)C
• InChI: InChI=1S/C24H44N4O8/c1-7-26-22(31)19-14-18(36-17(2)29)15-28(19)23(32)21(24(3,4)5)27-20(30)16-35-13-12-34-11-10-33-9-8-25-6/h18-19,21,25H,7-16H2,1-6H3,(H,26,31)(H,27,30)
• InChIKey: XWWIZIBFVLNAOH-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate?

The IUPAC name of [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate (CID 166733523) is [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate.

What is the SMILES notation for [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate?

The canonical SMILES for [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate is CCNC(=O)C1CC(OC(C)=O)CN1C(=O)C(NC(=O)COCCOCCOCCNC)C(C)(C)C.

What is the InChIKey of [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate?

The InChIKey is XWWIZIBFVLNAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O8/c1-7-26-22(31)19-14-18(36-17(2)29)15-28(19)23(32)21(24(3,4)5)27-20(30)16-35-13-12-34-11-10-33-9-8-25-6/h18-19,21,25H,7-16H2,1-6H3,(H,26,31)(H,27,30).

What are the key properties of [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate?

[1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate has a molecular weight of 516.64 g/mol, XLogP of -0.54, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 166733523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).