(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C25H34ClN3O4S — CID 125082179

About (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125082179) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125082179
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C25H34ClN3O4S/c1-17(2)14-27-25(31)20(5)28(15-21-9-11-22(26)12-10-21)24(30)16-29(34(6,32)33)23-13-18(3)7-8-19(23)4/h7-13,17,20H,14-16H2,1-6H3,(H,27,31)/t20-/m1/s1
• InChIKey: WHAGKUSBSKISEZ-HXUWFJFHSA-N
• XLogP: 3.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125082179) is (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1.

What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is WHAGKUSBSKISEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17(2)14-27-25(31)20(5)28(15-21-9-11-22(26)12-10-21)24(30)16-29(34(6,32)33)23-13-18(3)7-8-19(23)4/h7-13,17,20H,14-16H2,1-6H3,(H,27,31)/t20-/m1/s1.

What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 508.08 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125082179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).