1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C21H38N6O6 — CID 22655904

About 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22655904) has the molecular formula C21H38N6O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22655904
• Molecular Formula: C21H38N6O6
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.29
• IUPAC Name: 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H38N6O6/c1-3-12(2)17(26-18(29)13(23)11-16(24)28)19(30)25-14(7-4-5-9-22)20(31)27-10-6-8-15(27)21(32)33/h12-15,17H,3-11,22-23H2,1-2H3,(H2,24,28)(H,25,30)(H,26,29)(H,32,33)
• InChIKey: OQJHOJYOCDUDGA-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	-1.59
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 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 22655904) is 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OQJHOJYOCDUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O6/c1-3-12(2)17(26-18(29)13(23)11-16(24)28)19(30)25-14(7-4-5-9-22)20(31)27-10-6-8-15(27)21(32)33/h12-15,17H,3-11,22-23H2,1-2H3,(H2,24,28)(H,25,30)(H,26,29)(H,32,33).

What are the key properties of 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of -1.59, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22655904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).