4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H43N3O5S — CID 125085416

About 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125085416) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125085416
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H43N3O5S/c1-25(2)23-34-33(38)31(22-27-13-7-6-8-14-27)35(24-28-15-10-9-12-26(28)3)32(37)16-11-21-36(42(5,39)40)29-17-19-30(41-4)20-18-29/h6-10,12-15,17-20,25,31H,11,16,21-24H2,1-5H3,(H,34,38)/t31-/m1/s1
• InChIKey: OJXAUBZZBHCVBY-WJOKGBTCSA-N
• XLogP: 4.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125085416) is 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is OJXAUBZZBHCVBY-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-25(2)23-34-33(38)31(22-27-13-7-6-8-14-27)35(24-28-15-10-9-12-26(28)3)32(37)16-11-21-36(42(5,39)40)29-17-19-30(41-4)20-18-29/h6-10,12-15,17-20,25,31H,11,16,21-24H2,1-5H3,(H,34,38)/t31-/m1/s1.

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

4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 593.79 g/mol, XLogP of 4.96, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).