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

C33H43N3O5S — CID 125076749

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125076749) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125076749
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C33H43N3O5S/c1-24(2)34-33(38)31(22-27-14-8-7-9-15-27)35(23-28-16-11-17-29(21-28)41-5)32(37)19-12-20-36(42(6,39)40)30-18-10-13-25(3)26(30)4/h7-11,13-18,21,24,31H,12,19-20,22-23H2,1-6H3,(H,34,38)/t31-/m1/s1
• InChIKey: XPSNGQILDGIABP-WJOKGBTCSA-N
• XLogP: 5.02
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125076749) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.

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

The InChIKey is XPSNGQILDGIABP-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-24(2)34-33(38)31(22-27-14-8-7-9-15-27)35(23-28-16-11-17-29(21-28)41-5)32(37)19-12-20-36(42(6,39)40)30-18-10-13-25(3)26(30)4/h7-11,13-18,21,24,31H,12,19-20,22-23H2,1-6H3,(H,34,38)/t31-/m1/s1.

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 593.79 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125076749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).