N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C31H36Cl2FN3O4S — CID 133207232

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133207232) has the molecular formula C31H36Cl2FN3O4S and a molecular weight of 636.62 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 133207232
• Molecular Formula: C31H36Cl2FN3O4S
• Molecular Weight: 636.62 g/mol
• Exact Mass: 635.18
• IUPAC Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl2FN3O4S/c1-3-4-18-35-31(39)29(21-23-9-6-5-7-10-23)36(22-24-12-17-27(32)28(33)20-24)30(38)11-8-19-37(42(2,40)41)26-15-13-25(34)14-16-26/h5-7,9-10,12-17,20,29H,3-4,8,11,18-19,21-22H2,1-2H3,(H,35,39)
• InChIKey: KCRGFBCJDRXFJY-UHFFFAOYSA-N
• XLogP: 6.24
• 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	636.62
LogP ≤ 5	6.24
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-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 133207232) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.

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

The InChIKey is KCRGFBCJDRXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O4S/c1-3-4-18-35-31(39)29(21-23-9-6-5-7-10-23)36(22-24-12-17-27(32)28(33)20-24)30(38)11-8-19-37(42(2,40)41)26-15-13-25(34)14-16-26/h5-7,9-10,12-17,20,29H,3-4,8,11,18-19,21-22H2,1-2H3,(H,35,39).

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

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 636.62 g/mol, XLogP of 6.24, 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-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133207232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).