2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid

C22H39N3O9 — CID 159945717

About 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid

2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid (PubChem CID 159945717) has the molecular formula C22H39N3O9 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid
• PubChem CID: 159945717
• Molecular Formula: C22H39N3O9
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.27
• IUPAC Name: 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid
• SMILES: CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(C)=O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C22H39N3O9/c1-3-17(19(28)14-26)6-4-5-9-24-20(29)8-7-18(22(31)32)25-21(30)15-34-13-12-33-11-10-23-16(2)27/h17-18,26H,3-15H2,1-2H3,(H,23,27)(H,24,29)(H,25,30)(H,31,32)
• InChIKey: BBKMWZUSPBOSRC-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid (CID 159945717) is 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid is CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(C)=O)C(=O)O)C(=O)CO.

What is the InChIKey of 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid?

The InChIKey is BBKMWZUSPBOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O9/c1-3-17(19(28)14-26)6-4-5-9-24-20(29)8-7-18(22(31)32)25-21(30)15-34-13-12-33-11-10-23-16(2)27/h17-18,26H,3-15H2,1-2H3,(H,23,27)(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid?

2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid has a molecular weight of 489.57 g/mol, XLogP of -0.62, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-5-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).