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

C32H41BrN4O4S — CID 100669254

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

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100669254) 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-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100669254
• 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-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C32H41BrN4O4S/c1-6-7-18-34-32(39)30(21-26-12-9-8-10-13-26)36(22-27-14-11-15-28(33)20-27)31(38)23-37(42(40,41)35(4)5)29-19-24(2)16-17-25(29)3/h8-17,19-20,30H,6-7,18,21-23H2,1-5H3,(H,34,39)/t30-/m1/s1
• InChIKey: SRYZYOQZZKJWAW-SSEXGKCCSA-N
• XLogP: 5.24
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100669254) is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

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

The InChIKey is SRYZYOQZZKJWAW-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41BrN4O4S/c1-6-7-18-34-32(39)30(21-26-12-9-8-10-13-26)36(22-27-14-11-15-28(33)20-27)31(38)23-37(42(40,41)35(4)5)29-19-24(2)16-17-25(29)3/h8-17,19-20,30H,6-7,18,21-23H2,1-5H3,(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-butyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 657.68 g/mol, XLogP of 5.24, 14 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-butyl-3-phenylpropanamide is sourced from PubChem (CID 100669254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).