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

C27H39ClN4O4S — CID 125084854

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

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (PubChem CID 125084854) has the molecular formula C27H39ClN4O4S and a molecular weight of 551.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
• PubChem CID: 125084854
• Molecular Formula: C27H39ClN4O4S
• Molecular Weight: 551.15 g/mol
• Exact Mass: 550.24
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H39ClN4O4S/c1-8-21(5)29-27(34)24(9-2)31(17-22-12-10-11-13-23(22)28)26(33)18-32(37(35,36)30(6)7)25-16-19(3)14-15-20(25)4/h10-16,21,24H,8-9,17-18H2,1-7H3,(H,29,34)/t21-,24-/m0/s1
• InChIKey: IMPOPUFYPFXITR-URXFXBBRSA-N
• XLogP: 4.29
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.15
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (CID 125084854) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

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

The InChIKey is IMPOPUFYPFXITR-URXFXBBRSA-N. The full InChI is InChI=1S/C27H39ClN4O4S/c1-8-21(5)29-27(34)24(9-2)31(17-22-12-10-11-13-23(22)28)26(33)18-32(37(35,36)30(6)7)25-16-19(3)14-15-20(25)4/h10-16,21,24H,8-9,17-18H2,1-7H3,(H,29,34)/t21-,24-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide has a molecular weight of 551.15 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is sourced from PubChem (CID 125084854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).