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

C23H44N6O5 — CID 18306101

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

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18306101) has the molecular formula C23H44N6O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18306101
• Molecular Formula: C23H44N6O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.34
• IUPAC Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H44N6O5/c1-3-15(2)19(28-20(30)16(26)9-4-6-12-24)21(31)27-17(10-5-7-13-25)22(32)29-14-8-11-18(29)23(33)34/h15-19H,3-14,24-26H2,1-2H3,(H,27,31)(H,28,30)(H,33,34)
• InChIKey: TXARTOYVOOVMHK-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	-0.34
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-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18306101) is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is TXARTOYVOOVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O5/c1-3-15(2)19(28-20(30)16(26)9-4-6-12-24)21(31)27-17(10-5-7-13-25)22(32)29-14-8-11-18(29)23(33)34/h15-19H,3-14,24-26H2,1-2H3,(H,27,31)(H,28,30)(H,33,34).

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

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 484.64 g/mol, XLogP of -0.34, 16 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-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18306101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).