2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C23H44N6O7 — CID 18306770

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18306770) has the molecular formula C23H44N6O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18306770
• Molecular Formula: C23H44N6O7
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.33
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C23H44N6O7/c1-14(2)13-18(23(35)36)29-22(34)17(9-10-19(30)31)28-21(33)16(8-4-6-12-25)27-20(32)15(26)7-3-5-11-24/h14-18H,3-13,24-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)
• InChIKey: LYYGBRHNRSJVHV-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	-0.98
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 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 18306770) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is LYYGBRHNRSJVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O7/c1-14(2)13-18(23(35)36)29-22(34)17(9-10-19(30)31)28-21(33)16(8-4-6-12-25)27-20(32)15(26)7-3-5-11-24/h14-18H,3-13,24-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36).

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 516.64 g/mol, XLogP of -0.98, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18306770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).