6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C23H44N6O6 — CID 18480966

About 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 18480966) has the molecular formula C23H44N6O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18480966
• Molecular Formula: C23H44N6O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.33
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C23H44N6O6/c1-13(2)11-17(28-20(31)15(25)8-9-19(26)30)22(33)29-18(12-14(3)4)21(32)27-16(23(34)35)7-5-6-10-24/h13-18H,5-12,24-25H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
• InChIKey: OROAFWFFZLIPCJ-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	-0.66
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 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 18480966) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is OROAFWFFZLIPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O6/c1-13(2)11-17(28-20(31)15(25)8-9-19(26)30)22(33)29-18(12-14(3)4)21(32)27-16(23(34)35)7-5-6-10-24/h13-18H,5-12,24-25H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35).

What are the key properties of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 500.64 g/mol, XLogP of -0.66, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18480966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).