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

C21H42N6O5 — CID 18306836

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

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 18306836) has the molecular formula C21H42N6O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• PubChem CID: 18306836
• Molecular Formula: C21H42N6O5
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.32
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C21H42N6O5/c1-4-13(2)17(20(30)25-14(3)21(31)32)27-19(29)16(10-6-8-12-23)26-18(28)15(24)9-5-7-11-22/h13-17H,4-12,22-24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)
• InChIKey: NLSDMEJBJBDRRJ-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	-0.82
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-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 18306836) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is NLSDMEJBJBDRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O5/c1-4-13(2)17(20(30)25-14(3)21(31)32)27-19(29)16(10-6-8-12-23)26-18(28)15(24)9-5-7-11-22/h13-17H,4-12,22-24H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32).

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

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 458.60 g/mol, XLogP of -0.82, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 18306836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).