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

C32H41N3O6S — CID 125069197

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

4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125069197) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 4-(2-methoxy-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-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125069197
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: 4-(2-methoxy-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(c2ccccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C32H41N3O6S/c1-24(2)33-32(37)29(22-25-13-7-6-8-14-25)34(23-26-15-11-16-27(21-26)40-3)31(36)19-12-20-35(42(5,38)39)28-17-9-10-18-30(28)41-4/h6-11,13-18,21,24,29H,12,19-20,22-23H2,1-5H3,(H,33,37)/t29-/m1/s1
• InChIKey: MZZKRXFNFGHVFB-GDLZYMKVSA-N
• XLogP: 4.41
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-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-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125069197) is 4-(2-methoxy-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-methoxy-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-methoxy-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(c2ccccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.

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

The InChIKey is MZZKRXFNFGHVFB-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-24(2)33-32(37)29(22-25-13-7-6-8-14-25)34(23-26-15-11-16-27(21-26)40-3)31(36)19-12-20-35(42(5,38)39)28-17-9-10-18-30(28)41-4/h6-11,13-18,21,24,29H,12,19-20,22-23H2,1-5H3,(H,33,37)/t29-/m1/s1.

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

4-(2-methoxy-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 595.76 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxy-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 125069197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).