6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid

C20H38N6O7S — CID 18304009

About 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid

6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 18304009) has the molecular formula C20H38N6O7S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid
• PubChem CID: 18304009
• Molecular Formula: C20H38N6O7S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.25
• IUPAC Name: 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H38N6O7S/c21-9-3-1-5-12(23)17(29)26-15(11-34)19(31)24-13(7-8-16(27)28)18(30)25-14(20(32)33)6-2-4-10-22/h12-15,34H,1-11,21-23H2,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)
• InChIKey: GSDHRLYNKNAMGX-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 239.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid (CID 18304009) is 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid?

The InChIKey is GSDHRLYNKNAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O7S/c21-9-3-1-5-12(23)17(29)26-15(11-34)19(31)24-13(7-8-16(27)28)18(30)25-14(20(32)33)6-2-4-10-22/h12-15,34H,1-11,21-23H2,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid?

6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 506.63 g/mol, XLogP of -2.09, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 18304009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).