2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide

C27H40N2O5S — CID 159672009

About 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide

2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide (PubChem CID 159672009) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide.

Molecular Properties

• Compound Name: 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
• PubChem CID: 159672009
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
• SMILES: CSCCC(CC=O)C(=O)NC(CC(C)C)C(=O)CC(Cc1ccccc1)C(=O)NCCC(C)=O
• InChI: InChI=1S/C27H40N2O5S/c1-19(2)16-24(29-27(34)22(11-14-30)12-15-35-4)25(32)18-23(17-21-8-6-5-7-9-21)26(33)28-13-10-20(3)31/h5-9,14,19,22-24H,10-13,15-18H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: BTZPGVQDBGWBBL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide?

The IUPAC name of 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide (CID 159672009) is 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide.

What is the SMILES notation for 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide?

The canonical SMILES for 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide is CSCCC(CC=O)C(=O)NC(CC(C)C)C(=O)CC(Cc1ccccc1)C(=O)NCCC(C)=O.

What is the InChIKey of 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide?

The InChIKey is BTZPGVQDBGWBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-19(2)16-24(29-27(34)22(11-14-30)12-15-35-4)25(32)18-23(17-21-8-6-5-7-9-21)26(33)28-13-10-20(3)31/h5-9,14,19,22-24H,10-13,15-18H2,1-4H3,(H,28,33)(H,29,34).

What are the key properties of 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide?

2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide has a molecular weight of 504.69 g/mol, XLogP of 3.39, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide is sourced from PubChem (CID 159672009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).