4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H41N3O4S — CID 125066362

About 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125066362) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125066362
• Molecular Formula: C32H41N3O4S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C32H41N3O4S/c1-24(2)33-32(37)30(22-27-16-7-6-8-17-27)34(23-28-18-11-9-14-25(28)3)31(36)20-13-21-35(40(5,38)39)29-19-12-10-15-26(29)4/h6-12,14-19,24,30H,13,20-23H2,1-5H3,(H,33,37)/t30-/m1/s1
• InChIKey: HBTACGOYHANWHG-SSEXGKCCSA-N
• XLogP: 5.01
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125066362) is 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C.

What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is HBTACGOYHANWHG-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-24(2)33-32(37)30(22-27-16-7-6-8-17-27)34(23-28-18-11-9-14-25(28)3)31(36)20-13-21-35(40(5,38)39)29-19-12-10-15-26(29)4/h6-12,14-19,24,30H,13,20-23H2,1-5H3,(H,33,37)/t30-/m1/s1.

What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 563.76 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125066362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).