2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid

C21H41N5O5 — CID 18295810

About 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18295810) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18295810
• Molecular Formula: C21H41N5O5
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.31
• IUPAC Name: 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C21H41N5O5/c1-6-13(4)17(23)20(29)25-15(9-7-8-10-22)19(28)24-14(5)18(27)26-16(21(30)31)11-12(2)3/h12-17H,6-11,22-23H2,1-5H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)
• InChIKey: HKKTVDKASZBCIN-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18295810) is 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The InChIKey is HKKTVDKASZBCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-6-13(4)17(23)20(29)25-15(9-7-8-10-22)19(28)24-14(5)18(27)26-16(21(30)31)11-12(2)3/h12-17H,6-11,22-23H2,1-5H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31).

What are the key properties of 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid?

2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 443.59 g/mol, XLogP of 0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18295810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).