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

C26H37N3O5S — CID 125055549

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

N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125055549) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125055549
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C26H37N3O5S/c1-19(2)27-26(31)21(4)28(18-22-12-14-24(34-5)15-13-22)25(30)11-8-16-29(35(6,32)33)23-10-7-9-20(3)17-23/h7,9-10,12-15,17,19,21H,8,11,16,18H2,1-6H3,(H,27,31)/t21-/m1/s1
• InChIKey: YZXXFBMTFOBJCY-OAQYLSRUSA-N
• XLogP: 3.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125055549) is N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1.

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

The InChIKey is YZXXFBMTFOBJCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-19(2)27-26(31)21(4)28(18-22-12-14-24(34-5)15-13-22)25(30)11-8-16-29(35(6,32)33)23-10-7-9-20(3)17-23/h7,9-10,12-15,17,19,21H,8,11,16,18H2,1-6H3,(H,27,31)/t21-/m1/s1.

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

N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125055549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).