1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid

C16H20N2O12S2 — CID 11752318

IUPAC1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H20N2O12S2/c19-11(17-13(21)7-9(15(17)23)31(25,26)27)5-3-1-2-4-6-12(20)18-14(22)8-10(16(18)24)32(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)
InChIKeyAQRLBHCZCXPKRI-UHFFFAOYSA-N
MW496.47 g/mol
LogP-1.59
Rot. Bonds9

About 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 11752318) has the molecular formula C16H20N2O12S2 and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID11752318
Molecular FormulaC16H20N2O12S2
Molecular Weight496.47 g/mol
Exact Mass496.05
IUPAC Name1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H20N2O12S2/c19-11(17-13(21)7-9(15(17)23)31(25,26)27)5-3-1-2-4-6-12(20)18-14(22)8-10(16(18)24)32(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)
InChIKeyAQRLBHCZCXPKRI-UHFFFAOYSA-N
XLogP-1.59
TPSA217.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 175816716
CID 175816716
CID 171042206
CID 171042206
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 143201106
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 98043252
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
CID 126610907
CID 131848855
CID 131848855
CID 131864330
CID 131864330
1-docosanoylpyrrolidine-2,5-dione
CID 149150583

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 11752318) is 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O)N1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is AQRLBHCZCXPKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O12S2/c19-11(17-13(21)7-9(15(17)23)31(25,26)27)5-3-1-2-4-6-12(20)18-14(22)8-10(16(18)24)32(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30).
What are the key properties of 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 496.47 g/mol, XLogP of -1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 11752318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).