3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid

C20H21N3O14S2 — CID 54149502

About 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid

3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid (PubChem CID 54149502) has the molecular formula C20H21N3O14S2 and a molecular weight of 591.53 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid.

Molecular Properties

• Compound Name: 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid
• PubChem CID: 54149502
• Molecular Formula: C20H21N3O14S2
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.05
• IUPAC Name: 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid
• SMILES: O=C(ON1C(=O)C(S(=O)(=O)O)C(n2c(O)ccc2O)(S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C20H21N3O14S2/c24-12-5-6-13(25)21(12)9-10-1-3-11(4-2-10)18(29)37-23-17(28)16(38(31,32)33)20(19(23)30,39(34,35)36)22-14(26)7-8-15(22)27/h5-8,10-11,16,26-27H,1-4,9H2,(H,31,32,33)(H,34,35,36)
• InChIKey: OGTJDKFYPSTYAZ-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 255.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid?

The IUPAC name of 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) is 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid.

What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid?

The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid is O=C(ON1C(=O)C(S(=O)(=O)O)C(n2c(O)ccc2O)(S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid?

The InChIKey is OGTJDKFYPSTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O14S2/c24-12-5-6-13(25)21(12)9-10-1-3-11(4-2-10)18(29)37-23-17(28)16(38(31,32)33)20(19(23)30,39(34,35)36)22-14(26)7-8-15(22)27/h5-8,10-11,16,26-27H,1-4,9H2,(H,31,32,33)(H,34,35,36).

What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid?

3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid has a molecular weight of 591.53 g/mol, XLogP of -1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dihydroxypyrrol-1-yl)-1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3,4-disulfonic acid is sourced from PubChem (CID 54149502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).