5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid

C23H38N2O10S — CID 129196550

IUPAC5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid
SMILESCN(OC(=O)C(C(C)(C)C(C)(C)C(C)(C)OCC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)CCO
InChIInChI=1S/C23H38N2O10S/c1-20(2,25-16(28)10-11-17(25)29)14-34-23(7,8)22(5,6)21(3,4)18(36(31,32)33)19(30)35-24(9)15(27)12-13-26/h10-11,18,26H,12-14H2,1-9H3,(H,31,32,33)
InChIKeyXAJRYCOZOPYDOD-UHFFFAOYSA-N
MW534.63 g/mol
LogP1.09
Rot. Bonds11

About 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid

5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid (PubChem CID 129196550) has the molecular formula C23H38N2O10S and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid.

Molecular Properties

Compound Name5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid
PubChem CID129196550
Molecular FormulaC23H38N2O10S
Molecular Weight534.63 g/mol
Exact Mass534.22
IUPAC Name5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid
SMILESCN(OC(=O)C(C(C)(C)C(C)(C)C(C)(C)OCC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)CCO
InChIInChI=1S/C23H38N2O10S/c1-20(2,25-16(28)10-11-17(25)29)14-34-23(7,8)22(5,6)21(3,4)18(36(31,32)33)19(30)35-24(9)15(27)12-13-26/h10-11,18,26H,12-14H2,1-9H3,(H,31,32,33)
InChIKeyXAJRYCOZOPYDOD-UHFFFAOYSA-N
XLogP1.09
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid?
The IUPAC name of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid (CID 129196550) is 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid.
What is the SMILES notation for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid?
The canonical SMILES for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid is CN(OC(=O)C(C(C)(C)C(C)(C)C(C)(C)OCC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O)C(=O)CCO.
What is the InChIKey of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid?
The InChIKey is XAJRYCOZOPYDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O10S/c1-20(2,25-16(28)10-11-17(25)29)14-34-23(7,8)22(5,6)21(3,4)18(36(31,32)33)19(30)35-24(9)15(27)12-13-26/h10-11,18,26H,12-14H2,1-9H3,(H,31,32,33).
What are the key properties of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid?
5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid has a molecular weight of 534.63 g/mol, XLogP of 1.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid is sourced from PubChem (CID 129196550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).