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

C32H41BrN4O4S — CID 125086413

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

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125086413) has the molecular formula C32H41BrN4O4S and a molecular weight of 657.68 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125086413
• Molecular Formula: C32H41BrN4O4S
• Molecular Weight: 657.68 g/mol
• Exact Mass: 656.20
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C32H41BrN4O4S/c1-23(2)20-34-32(39)30(19-26-11-8-7-9-12-26)36(21-27-13-10-14-28(33)18-27)31(38)22-37(42(40,41)35(5)6)29-17-24(3)15-16-25(29)4/h7-18,23,30H,19-22H2,1-6H3,(H,34,39)/t30-/m1/s1
• InChIKey: QLNXZGOBPBZYBF-SSEXGKCCSA-N
• XLogP: 5.09
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	5.09
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-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125086413) is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

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

The InChIKey is QLNXZGOBPBZYBF-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41BrN4O4S/c1-23(2)20-34-32(39)30(19-26-11-8-7-9-12-26)36(21-27-13-10-14-28(33)18-27)31(38)22-37(42(40,41)35(5)6)29-17-24(3)15-16-25(29)4/h7-18,23,30H,19-22H2,1-6H3,(H,34,39)/t30-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 657.68 g/mol, XLogP of 5.09, 13 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-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).