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

C33H42ClN3O4S — CID 133233786

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

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133233786) has the molecular formula C33H42ClN3O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133233786
• Molecular Formula: C33H42ClN3O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C33H42ClN3O4S/c1-6-26(4)35-33(39)31(22-27-11-8-7-9-12-27)36(23-28-14-16-29(34)17-15-28)32(38)13-10-18-37(42(5,40)41)30-20-24(2)19-25(3)21-30/h7-9,11-12,14-17,19-21,26,31H,6,10,13,18,22-23H2,1-5H3,(H,35,39)
• InChIKey: GVGKQOVCTBEGRI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• 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

Frequently Asked Questions

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

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 133233786) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.

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

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

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

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 612.24 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133233786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).