1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid

C16H18N2O9S — CID 54449127

IUPAC1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1CCC(C(=O)On2c(O)ccc2O)(S(=O)(=O)O)CC1
InChIInChI=1S/C16H18N2O9S/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,28(24,25)26)15(23)27-18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,24,25,26)
InChIKeyWTRLECXQFLSCQT-UHFFFAOYSA-N
MW414.39 g/mol
LogP-0.40
Rot. Bonds5

About 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid

1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid (PubChem CID 54449127) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
PubChem CID54449127
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1CCC(C(=O)On2c(O)ccc2O)(S(=O)(=O)O)CC1
InChIInChI=1S/C16H18N2O9S/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,28(24,25)26)15(23)27-18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,24,25,26)
InChIKeyWTRLECXQFLSCQT-UHFFFAOYSA-N
XLogP-0.40
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid (CID 54449127) is 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid is O=C1C=CC(=O)N1CC1CCC(C(=O)On2c(O)ccc2O)(S(=O)(=O)O)CC1.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid?
The InChIKey is WTRLECXQFLSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-1-2-12(20)17(11)9-10-5-7-16(8-6-10,28(24,25)26)15(23)27-18-13(21)3-4-14(18)22/h1-4,10,21-22H,5-9H2,(H,24,25,26).
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid?
1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid has a molecular weight of 414.39 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid is sourced from PubChem (CID 54449127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).