2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid

C21H37N7O5 — CID 18492859

About 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18492859) has the molecular formula C21H37N7O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18492859
• Molecular Formula: C21H37N7O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.29
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H37N7O5/c1-4-12(2)17(21(32)33)28-20(31)16(7-5-6-8-22)27-18(29)13(3)26-19(30)15(23)9-14-10-24-11-25-14/h10-13,15-17H,4-9,22-23H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)(H,28,31)(H,32,33)
• InChIKey: TYUSXELLXDUVOH-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-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid (CID 18492859) is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid.

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

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

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

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

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

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic 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-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18492859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).