4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid

C43H55FN6O13S — CID 148925832

About 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid

4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid (PubChem CID 148925832) has the molecular formula C43H55FN6O13S and a molecular weight of 915.01 g/mol. Its IUPAC name is 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid
• PubChem CID: 148925832
• Molecular Formula: C43H55FN6O13S
• Molecular Weight: 915.01 g/mol
• Exact Mass: 914.35
• IUPAC Name: 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid
• SMILES: CC(C)(CCOC(C)(C)CC(=O)NCCOCC(=O)ON1C(=O)CCC1=O)NC(=O)c1cnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(C(C)(C)CC(C)(C)C(=O)O)c3)cc2)nc1
• InChI: InChI=1S/C43H55FN6O13S/c1-40(2,26-41(3,4)38(56)57)31-21-29(11-14-32(31)44)62-28-9-12-30(13-10-28)64(58,59)49-39-46-23-27(24-47-39)37(55)48-42(5,6)17-19-61-43(7,8)22-33(51)45-18-20-60-25-36(54)63-50-34(52)15-16-35(50)53/h9-14,21,23-24H,15-20,22,25-26H2,1-8H3,(H,45,51)(H,48,55)(H,56,57)(H,46,47,49)
• InChIKey: PKYUUCPKWNEIHQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 258.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid?

The IUPAC name of 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid (CID 148925832) is 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid.

What is the SMILES notation for 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid?

The canonical SMILES for 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid is CC(C)(CCOC(C)(C)CC(=O)NCCOCC(=O)ON1C(=O)CCC1=O)NC(=O)c1cnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(C(C)(C)CC(C)(C)C(=O)O)c3)cc2)nc1.

What is the InChIKey of 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid?

The InChIKey is PKYUUCPKWNEIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55FN6O13S/c1-40(2,26-41(3,4)38(56)57)31-21-29(11-14-32(31)44)62-28-9-12-30(13-10-28)64(58,59)49-39-46-23-27(24-47-39)37(55)48-42(5,6)17-19-61-43(7,8)22-33(51)45-18-20-60-25-36(54)63-50-34(52)15-16-35(50)53/h9-14,21,23-24H,15-20,22,25-26H2,1-8H3,(H,45,51)(H,48,55)(H,56,57)(H,46,47,49).

What are the key properties of 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid?

4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid has a molecular weight of 915.01 g/mol, XLogP of 4.81, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[5-[[4-[4-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethylamino]-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]carbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]-2-fluorophenyl]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 148925832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).