2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

C25H33ClN2O2S — CID 132719834

About 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132719834) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132719834
• Molecular Formula: C25H33ClN2O2S
• Molecular Weight: 461.07 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C25H33ClN2O2S/c1-5-23(25(30)27-14-18(2)3)28(15-20-11-8-9-13-22(20)26)24(29)17-31-16-21-12-7-6-10-19(21)4/h6-13,18,23H,5,14-17H2,1-4H3,(H,27,30)
• InChIKey: FRZJIYYIRLNZDL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132719834) is 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1C.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is FRZJIYYIRLNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-5-23(25(30)27-14-18(2)3)28(15-20-11-8-9-13-22(20)26)24(29)17-31-16-21-12-7-6-10-19(21)4/h6-13,18,23H,5,14-17H2,1-4H3,(H,27,30).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?

2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132719834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).