5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate

C22H25N2O9S- — CID 155647636

IUPAC5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C22H26N2O9S/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32)/p-1
InChIKeyQMPMDZOVJUUHAV-UHFFFAOYSA-M
MW493.51 g/mol
LogP1.54
Rot. Bonds10

About 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate

5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate (PubChem CID 155647636) has the molecular formula C22H25N2O9S- and a molecular weight of 493.51 g/mol. Its IUPAC name is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate.

Molecular Properties

Compound Name5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
PubChem CID155647636
Molecular FormulaC22H25N2O9S-
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C22H26N2O9S/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32)/p-1
InChIKeyQMPMDZOVJUUHAV-UHFFFAOYSA-M
XLogP1.54
TPSA167.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
The IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate (CID 155647636) is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate.
What is the SMILES notation for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
The canonical SMILES for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate is CC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
The InChIKey is QMPMDZOVJUUHAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2O9S/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32)/p-1.
What are the key properties of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate has a molecular weight of 493.51 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate is sourced from PubChem (CID 155647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).