1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C22H42N6O5S — CID 18307284

About 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18307284) has the molecular formula C22H42N6O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18307284
• Molecular Formula: C22H42N6O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.29
• IUPAC Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H42N6O5S/c1-34-14-10-16(26-19(29)15(25)7-2-4-11-23)20(30)27-17(8-3-5-12-24)21(31)28-13-6-9-18(28)22(32)33/h15-18H,2-14,23-25H2,1H3,(H,26,29)(H,27,30)(H,32,33)
• InChIKey: CBZMFRAWBLWFPQ-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18307284) is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CSCCC(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)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CBZMFRAWBLWFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O5S/c1-34-14-10-16(26-19(29)15(25)7-2-4-11-23)20(30)27-17(8-3-5-12-24)21(31)28-13-6-9-18(28)22(32)33/h15-18H,2-14,23-25H2,1H3,(H,26,29)(H,27,30)(H,32,33).

What are the key properties of 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of -0.63, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18307284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).