[amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid

C32H67BN8O9S — CID 123575202

About [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid

[amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid (PubChem CID 123575202) has the molecular formula C32H67BN8O9S and a molecular weight of 750.81 g/mol. Its IUPAC name is [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid.

Molecular Properties

• Compound Name: [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid
• PubChem CID: 123575202
• Molecular Formula: C32H67BN8O9S
• Molecular Weight: 750.81 g/mol
• Exact Mass: 750.48
• IUPAC Name: [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid
• SMILES: CCCCCCCCCCCCS(=O)(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(N)B(O)O)C(C)O
• InChI: InChI=1S/C32H67BN8O9S/c1-4-5-6-7-8-9-10-11-12-17-22-51(49,50)41-26(19-14-16-21-35)30(45)39-27(24(3)42)31(46)37-23(2)28(43)38-25(18-13-15-20-34)29(44)40-32(36)33(47)48/h23-27,32,41-42,47-48H,4-22,34-36H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)(H,40,44)
• InChIKey: MXTLHXRASUZVPH-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 301.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.81
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid?

The IUPAC name of [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid (CID 123575202) is [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid.

What is the SMILES notation for [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid?

The canonical SMILES for [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid is CCCCCCCCCCCCS(=O)(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(N)B(O)O)C(C)O.

What is the InChIKey of [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid?

The InChIKey is MXTLHXRASUZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67BN8O9S/c1-4-5-6-7-8-9-10-11-12-17-22-51(49,50)41-26(19-14-16-21-35)30(45)39-27(24(3)42)31(46)37-23(2)28(43)38-25(18-13-15-20-34)29(44)40-32(36)33(47)48/h23-27,32,41-42,47-48H,4-22,34-36H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)(H,40,44).

What are the key properties of [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid?

[amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid has a molecular weight of 750.81 g/mol, XLogP of -1.28, 31 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid is sourced from PubChem (CID 123575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).