4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C21H40N6O6S — CID 18307252

About 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18307252) has the molecular formula C21H40N6O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18307252
• Molecular Formula: C21H40N6O6S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H40N6O6S/c1-12(2)10-15(20(31)27-16(21(32)33)11-17(24)28)26-19(30)14(7-9-34-3)25-18(29)13(23)6-4-5-8-22/h12-16H,4-11,22-23H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)(H,32,33)
• InChIKey: XTSQRGGKXDEVLJ-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	7
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 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18307252) is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is XTSQRGGKXDEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O6S/c1-12(2)10-15(20(31)27-16(21(32)33)11-17(24)28)26-19(30)14(7-9-34-3)25-18(29)13(23)6-4-5-8-22/h12-16H,4-11,22-23H2,1-3H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)(H,32,33).

What are the key properties of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 504.65 g/mol, XLogP of -1.34, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18307252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).