4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C26H19N3O8S — CID 21168536

IUPAC4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O8S/c27-22(31)13-1-6-16(7-2-13)29-21(30)12-20(24(29)33)38-17-8-4-15(5-9-17)28-23(32)18-10-3-14(25(34)35)11-19(18)26(36)37/h1-11,20H,12H2,(H2,27,31)(H,28,32)(H,34,35)(H,36,37)
InChIKeyZCXVCYISLRNJOF-UHFFFAOYSA-N
MW533.52 g/mol
LogP2.86
Rot. Bonds8

About 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 21168536) has the molecular formula C26H19N3O8S and a molecular weight of 533.52 g/mol. Its IUPAC name is 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID21168536
Molecular FormulaC26H19N3O8S
Molecular Weight533.52 g/mol
Exact Mass533.09
IUPAC Name4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H19N3O8S/c27-22(31)13-1-6-16(7-2-13)29-21(30)12-20(24(29)33)38-17-8-4-15(5-9-17)28-23(32)18-10-3-14(25(34)35)11-19(18)26(36)37/h1-11,20H,12H2,(H2,27,31)(H,28,32)(H,34,35)(H,36,37)
InChIKeyZCXVCYISLRNJOF-UHFFFAOYSA-N
XLogP2.86
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 21168536) is 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is NC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZCXVCYISLRNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O8S/c27-22(31)13-1-6-16(7-2-13)29-21(30)12-20(24(29)33)38-17-8-4-15(5-9-17)28-23(32)18-10-3-14(25(34)35)11-19(18)26(36)37/h1-11,20H,12H2,(H2,27,31)(H,28,32)(H,34,35)(H,36,37).
What are the key properties of 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 533.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).