6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid

C21H41N5O5 — CID 22706427

About 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 22706427) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 22706427
• Molecular Formula: C21H41N5O5
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.31
• IUPAC Name: 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H41N5O5/c1-12(2)10-15(23)19(28)26-17(11-13(3)4)20(29)24-14(5)18(27)25-16(21(30)31)8-6-7-9-22/h12-17H,6-11,22-23H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
• InChIKey: XMVORMMQHLWQPL-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 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid (CID 22706427) is 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid.

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

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

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

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

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

6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic 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 6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 22706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).