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

C33H42BrN3O4S — CID 125097850

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

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125097850) has the molecular formula C33H42BrN3O4S and a molecular weight of 656.69 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125097850
• Molecular Formula: C33H42BrN3O4S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C33H42BrN3O4S/c1-24-19-25(2)21-29(20-24)37(42(6,40)41)18-10-13-31(38)36(23-27-14-16-28(34)17-15-27)30(32(39)35-33(3,4)5)22-26-11-8-7-9-12-26/h7-9,11-12,14-17,19-21,30H,10,13,18,22-23H2,1-6H3,(H,35,39)/t30-/m1/s1
• InChIKey: PWYZTTOIHSXAQK-SSEXGKCCSA-N
• XLogP: 6.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 125097850) is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.

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

The InChIKey is PWYZTTOIHSXAQK-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42BrN3O4S/c1-24-19-25(2)21-29(20-24)37(42(6,40)41)18-10-13-31(38)36(23-27-14-16-28(34)17-15-27)30(32(39)35-33(3,4)5)22-26-11-8-7-9-12-26/h7-9,11-12,14-17,19-21,30H,10,13,18,22-23H2,1-6H3,(H,35,39)/t30-/m1/s1.

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

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 656.69 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125097850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).