2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

C22H36N4O11S — CID 139325598

About 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 139325598) has the molecular formula C22H36N4O11S and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 139325598
• Molecular Formula: C22H36N4O11S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NS(=O)CCCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(=O)NC(CCC=O)C(=O)O
• InChI: InChI=1S/C22H36N4O11S/c1-16(29)26-38(35)13-3-5-19(30)23-8-10-36-11-12-37-15-21(32)24-17(14-28)6-7-20(31)25-18(22(33)34)4-2-9-27/h9,14,17-18H,2-8,10-13,15H2,1H3,(H,23,30)(H,24,32)(H,25,31)(H,26,29)(H,33,34)
• InChIKey: DLWGKDPESXMLRK-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 223.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 139325598) is 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CC(=O)NS(=O)CCCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(=O)NC(CCC=O)C(=O)O.

What is the InChIKey of 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DLWGKDPESXMLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O11S/c1-16(29)26-38(35)13-3-5-19(30)23-8-10-36-11-12-37-15-21(32)24-17(14-28)6-7-20(31)25-18(22(33)34)4-2-9-27/h9,14,17-18H,2-8,10-13,15H2,1H3,(H,23,30)(H,24,32)(H,25,31)(H,26,29)(H,33,34).

What are the key properties of 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 564.61 g/mol, XLogP of -2.27, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139325598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).