6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C21H38N6O6S — CID 18482605

About 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18482605) has the molecular formula C21H38N6O6S and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18482605
• Molecular Formula: C21H38N6O6S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.26
• IUPAC Name: 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H38N6O6S/c1-34-12-9-14(18(29)26-15(21(32)33)5-2-3-10-22)25-19(30)16-6-4-11-27(16)20(31)13(23)7-8-17(24)28/h13-16H,2-12,22-23H2,1H3,(H2,24,28)(H,25,30)(H,26,29)(H,32,33)
• InChIKey: ASKLPLIUXLAPNL-UHFFFAOYSA-N
• XLogP: -1.49
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	-1.49
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 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18482605) is 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is ASKLPLIUXLAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O6S/c1-34-12-9-14(18(29)26-15(21(32)33)5-2-3-10-22)25-19(30)16-6-4-11-27(16)20(31)13(23)7-8-17(24)28/h13-16H,2-12,22-23H2,1H3,(H2,24,28)(H,25,30)(H,26,29)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 502.64 g/mol, XLogP of -1.49, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18482605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).