6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C25H42N6O6 — CID 18308915

About 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18308915) has the molecular formula C25H42N6O6 and a molecular weight of 522.65 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 18308915
• Molecular Formula: C25H42N6O6
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.32
• IUPAC Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C25H42N6O6/c1-16(32)21(31-22(33)18(28)11-5-7-13-26)24(35)30-20(15-17-9-3-2-4-10-17)23(34)29-19(25(36)37)12-6-8-14-27/h2-4,9-10,16,18-21,32H,5-8,11-15,26-28H2,1H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)
• InChIKey: WEABZSCKDGQVRM-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 222.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18308915) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is WEABZSCKDGQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O6/c1-16(32)21(31-22(33)18(28)11-5-7-13-26)24(35)30-20(15-17-9-3-2-4-10-17)23(34)29-19(25(36)37)12-6-8-14-27/h2-4,9-10,16,18-21,32H,5-8,11-15,26-28H2,1H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37).

What are the key properties of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 522.65 g/mol, XLogP of -1.27, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).