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

C21H37N7O5 — CID 18305879

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

2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18305879) has the molecular formula C21H37N7O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18305879
• Molecular Formula: C21H37N7O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.29
• IUPAC Name: 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H37N7O5/c1-4-12(2)17(28-19(30)15(23)7-5-6-8-22)20(31)26-13(3)18(29)27-16(21(32)33)9-14-10-24-11-25-14/h10-13,15-17H,4-9,22-23H2,1-3H3,(H,24,25)(H,26,31)(H,27,29)(H,28,30)(H,32,33)
• InChIKey: IYBWJPXHACFRPF-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	-0.99
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-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18305879) is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is IYBWJPXHACFRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O5/c1-4-12(2)17(28-19(30)15(23)7-5-6-8-22)20(31)26-13(3)18(29)27-16(21(32)33)9-14-10-24-11-25-14/h10-13,15-17H,4-9,22-23H2,1-3H3,(H,24,25)(H,26,31)(H,27,29)(H,28,30)(H,32,33).

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

2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 467.57 g/mol, XLogP of -0.99, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).