6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C22H42N6O5 — CID 18310131

About 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18310131) has the molecular formula C22H42N6O5 and a molecular weight of 470.62 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18310131
• Molecular Formula: C22H42N6O5
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.32
• IUPAC Name: 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H42N6O5/c1-14(2)18(27-19(29)15(25)8-3-5-11-23)21(31)28-13-7-10-17(28)20(30)26-16(22(32)33)9-4-6-12-24/h14-18H,3-13,23-25H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)
• InChIKey: XHMGGOHMWXWXHS-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	6
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 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18310131) is 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)C(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is XHMGGOHMWXWXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O5/c1-14(2)18(27-19(29)15(25)8-3-5-11-23)21(31)28-13-7-10-17(28)20(30)26-16(22(32)33)9-4-6-12-24/h14-18H,3-13,23-25H2,1-2H3,(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 470.62 g/mol, XLogP of -0.73, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18310131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).