1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H43N5O5 — CID 18295237

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

1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18295237) has the molecular formula C23H43N5O5 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18295237
• Molecular Formula: C23H43N5O5
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.33
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O)C(C)CC
• InChI: InChI=1S/C23H43N5O5/c1-5-14(3)18(25)20(29)27-19(15(4)6-2)21(30)26-16(10-7-8-12-24)22(31)28-13-9-11-17(28)23(32)33/h14-19H,5-13,24-25H2,1-4H3,(H,26,30)(H,27,29)(H,32,33)
• InChIKey: AYBROLJMJORSNB-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
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 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18295237) is 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is AYBROLJMJORSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O5/c1-5-14(3)18(25)20(29)27-19(15(4)6-2)21(30)26-16(10-7-8-12-24)22(31)28-13-9-11-17(28)23(32)33/h14-19H,5-13,24-25H2,1-4H3,(H,26,30)(H,27,29)(H,32,33).

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

1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 469.63 g/mol, XLogP of 0.58, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18295237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).