(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C27H40N4O4S — CID 125077047

About (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125077047) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 125077047
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H40N4O4S/c1-8-22(5)28-27(33)24(9-2)30(18-23-13-11-10-12-14-23)26(32)19-31(36(34,35)29(6)7)25-17-20(3)15-16-21(25)4/h10-17,22,24H,8-9,18-19H2,1-7H3,(H,28,33)/t22-,24-/m0/s1
• InChIKey: FSJIDUARAOZVOR-UPVQGACJSA-N
• XLogP: 3.64
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125077047) is (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is FSJIDUARAOZVOR-UPVQGACJSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-8-22(5)28-27(33)24(9-2)30(18-23-13-11-10-12-14-23)26(32)19-31(36(34,35)29(6)7)25-17-20(3)15-16-21(25)4/h10-17,22,24H,8-9,18-19H2,1-7H3,(H,28,33)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 516.71 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125077047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).