2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid

C22H38N4O11S — CID 155264045

About 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid

2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid (PubChem CID 155264045) has the molecular formula C22H38N4O11S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid
• PubChem CID: 155264045
• Molecular Formula: C22H38N4O11S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCCS(=O)NC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H38N4O11S/c1-3-5-16(21(31)32)24-19(29)8-7-17(22(33)34)25-20(30)14-37-12-11-36-10-9-23-18(28)6-4-13-38(35)26-15(2)27/h16-17H,3-14H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)(H,33,34)
• InChIKey: NVAYSRDVNQKJEB-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 226.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	6
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 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid?

The IUPAC name of 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid (CID 155264045) is 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid?

The canonical SMILES for 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid is CCCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCCS(=O)NC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid?

The InChIKey is NVAYSRDVNQKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O11S/c1-3-5-16(21(31)32)24-19(29)8-7-17(22(33)34)25-20(30)14-37-12-11-36-10-9-23-18(28)6-4-13-38(35)26-15(2)27/h16-17H,3-14H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)(H,33,34).

What are the key properties of 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid?

2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid has a molecular weight of 566.63 g/mol, XLogP of -1.57, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-(4-acetylsulfinamoylbutanoylamino)ethoxy]ethoxy]acetyl]amino]-5-(1-carboxybutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 155264045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).