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

C26H37N3O5S — CID 132680504

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

N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132680504) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132680504
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H37N3O5S/c1-6-15-27-26(31)21(3)28(19-22-11-8-13-24(18-22)34-4)25(30)14-9-16-29(35(5,32)33)23-12-7-10-20(2)17-23/h7-8,10-13,17-18,21H,6,9,14-16,19H2,1-5H3,(H,27,31)
• InChIKey: GEPJBUBCAQZTOE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• 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-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132680504) is N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.

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

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

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

N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132680504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).