(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide

C25H33Cl2N3O4S — CID 125067194

About (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide (PubChem CID 125067194) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
• PubChem CID: 125067194
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-5-18-12-14-19(15-13-18)30(35(4,33)34)16-8-11-24(31)29(23(6-2)25(32)28-3)17-20-21(26)9-7-10-22(20)27/h7,9-10,12-15,23H,5-6,8,11,16-17H2,1-4H3,(H,28,32)/t23-/m1/s1
• InChIKey: YXUCVISDNJDYME-HSZRJFAPSA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide (CID 125067194) is (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide is CCc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?

The InChIKey is YXUCVISDNJDYME-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-5-18-12-14-19(15-13-18)30(35(4,33)34)16-8-11-24(31)29(23(6-2)25(32)28-3)17-20-21(26)9-7-10-22(20)27/h7,9-10,12-15,23H,5-6,8,11,16-17H2,1-4H3,(H,28,32)/t23-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).