(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C28H37Cl2N3O4S — CID 125053313

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125053313) has the molecular formula C28H37Cl2N3O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125053313
• Molecular Formula: C28H37Cl2N3O4S
• Molecular Weight: 582.59 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C28H37Cl2N3O4S/c1-4-20-12-9-10-17-26(20)33(38(3,36)37)19-27(34)32(18-22-23(29)15-11-16-24(22)30)25(5-2)28(35)31-21-13-7-6-8-14-21/h9-12,15-17,21,25H,4-8,13-14,18-19H2,1-3H3,(H,31,35)/t25-/m1/s1
• InChIKey: URYWHYVHJRRPHN-RUZDIDTESA-N
• XLogP: 5.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125053313) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is URYWHYVHJRRPHN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-4-20-12-9-10-17-26(20)33(38(3,36)37)19-27(34)32(18-22-23(29)15-11-16-24(22)30)25(5-2)28(35)31-21-13-7-6-8-14-21/h9-12,15-17,21,25H,4-8,13-14,18-19H2,1-3H3,(H,31,35)/t25-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 582.59 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125053313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).