2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C20H38N6O6 — CID 18305990

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 18305990) has the molecular formula C20H38N6O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 18305990
• Molecular Formula: C20H38N6O6
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.29
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C20H38N6O6/c1-4-11(2)16(26-17(28)13(22)7-5-6-10-21)19(30)25-14(8-9-15(23)27)18(29)24-12(3)20(31)32/h11-14,16H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28)(H,31,32)
• InChIKey: JYTAIPYKNWKFRL-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	-1.69
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-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 18305990) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is JYTAIPYKNWKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O6/c1-4-11(2)16(26-17(28)13(22)7-5-6-10-21)19(30)25-14(8-9-15(23)27)18(29)24-12(3)20(31)32/h11-14,16H,4-10,21-22H2,1-3H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28)(H,31,32).

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

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of -1.69, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 18305990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).