(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C26H37BrN4O4S — CID 125107065

About (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125107065) has the molecular formula C26H37BrN4O4S and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125107065
• Molecular Formula: C26H37BrN4O4S
• Molecular Weight: 581.58 g/mol
• Exact Mass: 580.17
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C26H37BrN4O4S/c1-8-20(4)28-26(33)21(5)30(16-22-11-13-23(27)14-12-22)25(32)17-31(36(34,35)29(6)7)24-15-18(2)9-10-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,28,33)/t20-,21+/m1/s1
• InChIKey: MFEUXVASNFKNCA-RTWAWAEBSA-N
• XLogP: 4.01
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125107065) is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is MFEUXVASNFKNCA-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H37BrN4O4S/c1-8-20(4)28-26(33)21(5)30(16-22-11-13-23(27)14-12-22)25(32)17-31(36(34,35)29(6)7)24-15-18(2)9-10-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,28,33)/t20-,21+/m1/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 581.58 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125107065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).