2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C33H42BrN3O4S — CID 133173119

About 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173119) has the molecular formula C33H42BrN3O4S and a molecular weight of 656.69 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133173119
• Molecular Formula: C33H42BrN3O4S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 655.21
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C33H42BrN3O4S/c1-24(2)21-35-32(39)30(20-25-11-8-7-9-12-25)36(22-26-13-10-14-28(34)19-26)31(38)23-37(42(6,40)41)29-17-15-27(16-18-29)33(3,4)5/h7-19,24,30H,20-23H2,1-6H3,(H,35,39)
• InChIKey: LWRBTJYTKIXJGK-UHFFFAOYSA-N
• XLogP: 5.92
• 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	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173119) is 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

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

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 656.69 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).