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

C33H43N3O5S — CID 133225557

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

N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133225557) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133225557
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C33H43N3O5S/c1-25(2)23-34-33(38)31(22-27-14-7-6-8-15-27)35(24-28-16-11-17-29(21-28)41-4)32(37)19-12-20-36(42(5,39)40)30-18-10-9-13-26(30)3/h6-11,13-18,21,25,31H,12,19-20,22-24H2,1-5H3,(H,34,38)
• InChIKey: LQZOFAXVHAZYTA-UHFFFAOYSA-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 N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133225557) is N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)c1.

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

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

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

N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[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 N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133225557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).