4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C21H41N7O6 — CID 18310063

About 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18310063) has the molecular formula C21H41N7O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18310063
• Molecular Formula: C21H41N7O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.31
• IUPAC Name: 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H41N7O6/c1-12(2)17(28-18(30)13(24)7-3-5-9-22)20(32)26-14(8-4-6-10-23)19(31)27-15(21(33)34)11-16(25)29/h12-15,17H,3-11,22-24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34)
• InChIKey: JGWVSEDKRPXJRE-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 245.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	-2.36
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 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18310063) is 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JGWVSEDKRPXJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O6/c1-12(2)17(28-18(30)13(24)7-3-5-9-22)20(32)26-14(8-4-6-10-23)19(31)27-15(21(33)34)11-16(25)29/h12-15,17H,3-11,22-24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34).

What are the key properties of 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 487.60 g/mol, XLogP of -2.36, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18310063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).