2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

C24H42N4O13S — CID 88929681

About 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid

2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (PubChem CID 88929681) has the molecular formula C24H42N4O13S and a molecular weight of 626.68 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• PubChem CID: 88929681
• Molecular Formula: C24H42N4O13S
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
• SMILES: CCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)C(C)CS(=O)(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H42N4O13S/c1-3-19(29)25-9-5-4-6-17(23(33)34)27-21(31)14-41-13-12-40-11-10-26-20(30)8-7-18(24(35)36)28-22(32)16(2)15-42(37,38)39/h16-18H,3-15H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H,37,38,39)
• InChIKey: KVVLXNJPQJHVTH-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 263.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The IUPAC name of 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid (CID 88929681) is 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is CCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)C(C)CS(=O)(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

The InChIKey is KVVLXNJPQJHVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O13S/c1-3-19(29)25-9-5-4-6-17(23(33)34)27-21(31)14-41-13-12-40-11-10-26-20(30)8-7-18(24(35)36)28-22(32)16(2)15-42(37,38)39/h16-18H,3-15H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H,37,38,39).

What are the key properties of 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid?

2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid has a molecular weight of 626.68 g/mol, XLogP of -1.72, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid is sourced from PubChem (CID 88929681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).