2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H28Cl4N2O2S — CID 133154127

About 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133154127) has the molecular formula C28H28Cl4N2O2S and a molecular weight of 598.42 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133154127
• Molecular Formula: C28H28Cl4N2O2S
• Molecular Weight: 598.42 g/mol
• Exact Mass: 596.06
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H28Cl4N2O2S/c1-18(2)33-28(36)26(14-19-7-4-3-5-8-19)34(15-21-22(29)9-6-10-23(21)30)27(35)17-37-16-20-11-12-24(31)25(32)13-20/h3-13,18,26H,14-17H2,1-2H3,(H,33,36)
• InChIKey: GBUIRYSJRATYGO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.42
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133154127) is 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is GBUIRYSJRATYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl4N2O2S/c1-18(2)33-28(36)26(14-19-7-4-3-5-8-19)34(15-21-22(29)9-6-10-23(21)30)27(35)17-37-16-20-11-12-24(31)25(32)13-20/h3-13,18,26H,14-17H2,1-2H3,(H,33,36).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 598.42 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133154127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).