N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C33H42ClN3O4S — CID 133258552

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133258552) has the molecular formula C33H42ClN3O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133258552
• Molecular Formula: C33H42ClN3O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C33H42ClN3O4S/c1-5-6-20-35-33(39)31(23-27-13-8-7-9-14-27)36(24-28-15-10-11-16-29(28)34)32(38)17-12-21-37(42(4,40)41)30-22-25(2)18-19-26(30)3/h7-11,13-16,18-19,22,31H,5-6,12,17,20-21,23-24H2,1-4H3,(H,35,39)
• InChIKey: VPPSJHQWZTWNJM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 133258552) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is VPPSJHQWZTWNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O4S/c1-5-6-20-35-33(39)31(23-27-13-8-7-9-14-27)36(24-28-15-10-11-16-29(28)34)32(38)17-12-21-37(42(4,40)41)30-22-25(2)18-19-26(30)3/h7-11,13-16,18-19,22,31H,5-6,12,17,20-21,23-24H2,1-4H3,(H,35,39).

What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 612.24 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133258552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).