(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H43BrN4O4S — CID 125085353

About (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125085353) has the molecular formula C34H43BrN4O4S and a molecular weight of 683.71 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125085353
• Molecular Formula: C34H43BrN4O4S
• Molecular Weight: 683.71 g/mol
• Exact Mass: 682.22
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C34H43BrN4O4S/c1-25-18-19-26(2)31(20-25)39(44(42,43)37(3)4)24-33(40)38(23-28-14-11-15-29(35)21-28)32(22-27-12-7-5-8-13-27)34(41)36-30-16-9-6-10-17-30/h5,7-8,11-15,18-21,30,32H,6,9-10,16-17,22-24H2,1-4H3,(H,36,41)/t32-/m1/s1
• InChIKey: RZRPWIHBBWBQJX-JGCGQSQUSA-N
• XLogP: 5.77
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125085353) is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is RZRPWIHBBWBQJX-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H43BrN4O4S/c1-25-18-19-26(2)31(20-25)39(44(42,43)37(3)4)24-33(40)38(23-28-14-11-15-29(35)21-28)32(22-27-12-7-5-8-13-27)34(41)36-30-16-9-6-10-17-30/h5,7-8,11-15,18-21,30,32H,6,9-10,16-17,22-24H2,1-4H3,(H,36,41)/t32-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 683.71 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125085353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).