5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C23H44N6O6 — CID 18306452

About 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18306452) has the molecular formula C23H44N6O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18306452
• Molecular Formula: C23H44N6O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.33
• IUPAC Name: 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H44N6O6/c1-5-14(4)19(22(33)27-16(23(34)35)9-10-18(26)30)29-21(32)17(12-13(2)3)28-20(31)15(25)8-6-7-11-24/h13-17,19H,5-12,24-25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35)
• InChIKey: MIBHXGQWOVJNQN-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 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18306452) is 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

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

What are the key properties of 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic 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 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18306452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).