N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

C23H26Cl4N2O2S — CID 132735267

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132735267) has the molecular formula C23H26Cl4N2O2S and a molecular weight of 536.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• PubChem CID: 132735267
• Molecular Formula: C23H26Cl4N2O2S
• Molecular Weight: 536.35 g/mol
• Exact Mass: 534.05
• IUPAC Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H26Cl4N2O2S/c1-14(22(31)28-23(2,3)4)29(11-15-17(24)7-5-8-18(15)25)21(30)13-32-12-16-19(26)9-6-10-20(16)27/h5-10,14H,11-13H2,1-4H3,(H,28,31)
• InChIKey: QCEWSXFLGISBDH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132735267) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?

The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1c(Cl)cccc1Cl.

What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?

The InChIKey is QCEWSXFLGISBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2S/c1-14(22(31)28-23(2,3)4)29(11-15-17(24)7-5-8-18(15)25)21(30)13-32-12-16-19(26)9-6-10-20(16)27/h5-10,14H,11-13H2,1-4H3,(H,28,31).

What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 536.35 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132735267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).