N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C32H40BrN3O5S — CID 133193144

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

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133193144) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 133193144
• Molecular Formula: C32H40BrN3O5S
• Molecular Weight: 658.66 g/mol
• Exact Mass: 657.19
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H40BrN3O5S/c1-32(2,3)34-31(38)29(21-24-11-7-6-8-12-24)35(23-25-16-18-26(33)19-17-25)30(37)15-10-20-36(42(5,39)40)27-13-9-14-28(22-27)41-4/h6-9,11-14,16-19,22,29H,10,15,20-21,23H2,1-5H3,(H,34,38)
• InChIKey: UWKTXYHYKLIAEA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 133193144) is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.

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

The InChIKey is UWKTXYHYKLIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-32(2,3)34-31(38)29(21-24-11-7-6-8-12-24)35(23-25-16-18-26(33)19-17-25)30(37)15-10-20-36(42(5,39)40)27-13-9-14-28(22-27)41-4/h6-9,11-14,16-19,22,29H,10,15,20-21,23H2,1-5H3,(H,34,38).

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

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 658.66 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133193144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).