2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid

C16H18N2O9S — CID 123161833

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C16H18N2O9S/c19-10-3-4-11(20)17(10)9-15(14(23)24)7-1-2-8-16(15,28(25,26)27)18-12(21)5-6-13(18)22/h3-6,21-22H,1-2,7-9H2,(H,23,24)(H,25,26,27)
InChIKeyMSYGEIMZPGGTQG-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.01
Rot. Bonds5

About 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid

2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid (PubChem CID 123161833) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
PubChem CID123161833
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C16H18N2O9S/c19-10-3-4-11(20)17(10)9-15(14(23)24)7-1-2-8-16(15,28(25,26)27)18-12(21)5-6-13(18)22/h3-6,21-22H,1-2,7-9H2,(H,23,24)(H,25,26,27)
InChIKeyMSYGEIMZPGGTQG-UHFFFAOYSA-N
XLogP0.01
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
3-(2,5-Dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid
CID 54149502
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
CID 54210054
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
2-(2,5-Dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54329280
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 54449127
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90866612
1-[1-[9-(2,5-Dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91303854

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid (CID 123161833) is 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
The InChIKey is MSYGEIMZPGGTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-10-3-4-11(20)17(10)9-15(14(23)24)7-1-2-8-16(15,28(25,26)27)18-12(21)5-6-13(18)22/h3-6,21-22H,1-2,7-9H2,(H,23,24)(H,25,26,27).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid?
2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid is sourced from PubChem (CID 123161833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).