2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C22H42N6O6 — CID 22703473

About 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 22703473) has the molecular formula C22H42N6O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22703473
• Molecular Formula: C22H42N6O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.32
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C22H42N6O6/c1-12(2)9-14(24)19(30)27-16(11-18(25)29)21(32)26-15(7-5-6-8-23)20(31)28-17(22(33)34)10-13(3)4/h12-17H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: ZEESKBIQMYBOCP-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 22703473) is 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZEESKBIQMYBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6/c1-12(2)9-14(24)19(30)27-16(11-18(25)29)21(32)26-15(7-5-6-8-23)20(31)28-17(22(33)34)10-13(3)4/h12-17H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 486.61 g/mol, XLogP of -1.05, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22703473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).