1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid

C24H36N2O10S2 — CID 118567773

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid (PubChem CID 118567773) has the molecular formula C24H36N2O10S2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid
• PubChem CID: 118567773
• Molecular Formula: C24H36N2O10S2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid
• SMILES: CCC(C)(COC(C)(C)CCSC(C)C(C)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)N1C(=O)C=CC1=O
• InChI: InChI=1S/C24H36N2O10S2/c1-7-24(6,25-17(27)8-9-18(25)28)14-35-23(4,5)12-13-37-16(3)15(2)21(38(32,33)34)22(31)36-26-19(29)10-11-20(26)30/h8-9,15-16,21H,7,10-14H2,1-6H3,(H,32,33,34)
• InChIKey: JKDULTIHINANQQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 164.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid?

The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid (CID 118567773) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid.

What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid?

The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid is CCC(C)(COC(C)(C)CCSC(C)C(C)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)N1C(=O)C=CC1=O.

What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid?

The InChIKey is JKDULTIHINANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O10S2/c1-7-24(6,25-17(27)8-9-18(25)28)14-35-23(4,5)12-13-37-16(3)15(2)21(38(32,33)34)22(31)36-26-19(29)10-11-20(26)30/h8-9,15-16,21H,7,10-14H2,1-6H3,(H,32,33,34).

What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid?

1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid has a molecular weight of 576.69 g/mol, XLogP of 1.89, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid is sourced from PubChem (CID 118567773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).