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

C32H40BrN3O4S — CID 125102790

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

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125102790) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125102790
• Molecular Formula: C32H40BrN3O4S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H40BrN3O4S/c1-24-13-9-10-18-28(24)36(41(5,39)40)20-12-19-30(37)35(23-26-16-11-17-27(33)21-26)29(31(38)34-32(2,3)4)22-25-14-7-6-8-15-25/h6-11,13-18,21,29H,12,19-20,22-23H2,1-5H3,(H,34,38)/t29-/m1/s1
• InChIKey: VZZBSQWYAKCMIX-GDLZYMKVSA-N
• XLogP: 5.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 125102790) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

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

The InChIKey is VZZBSQWYAKCMIX-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-24-13-9-10-18-28(24)36(41(5,39)40)20-12-19-30(37)35(23-26-16-11-17-27(33)21-26)29(31(38)34-32(2,3)4)22-25-14-7-6-8-15-25/h6-11,13-18,21,29H,12,19-20,22-23H2,1-5H3,(H,34,38)/t29-/m1/s1.

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

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 642.66 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125102790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).