2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C21H38N8O5 — CID 18306671

About 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18306671) has the molecular formula C21H38N8O5 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18306671
• Molecular Formula: C21H38N8O5
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.30
• IUPAC Name: 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H38N8O5/c1-13(18(30)29-17(21(33)34)10-14-11-25-12-26-14)27-20(32)16(7-3-5-9-23)28-19(31)15(24)6-2-4-8-22/h11-13,15-17H,2-10,22-24H2,1H3,(H,25,26)(H,27,32)(H,28,31)(H,29,30)(H,33,34)
• InChIKey: KQGQSHCJJWWFAV-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 231.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18306671) is 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is KQGQSHCJJWWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O5/c1-13(18(30)29-17(21(33)34)10-14-11-25-12-26-14)27-20(32)16(7-3-5-9-23)28-19(31)15(24)6-2-4-8-22/h11-13,15-17H,2-10,22-24H2,1H3,(H,25,26)(H,27,32)(H,28,31)(H,29,30)(H,33,34).

What are the key properties of 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 482.59 g/mol, XLogP of -1.90, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18306671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).