4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

C26H34N2O6S — CID 20738214

IUPAC4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CC(COc3ccc(C(=O)O)cc3)N(C(=O)CC(C)C)C2)c(C)c1
InChIInChI=1S/C26H34N2O6S/c1-16(2)10-24(29)28-14-21(27-35(32,33)25-18(4)11-17(3)12-19(25)5)13-22(28)15-34-23-8-6-20(7-9-23)26(30)31/h6-9,11-12,16,21-22,27H,10,13-15H2,1-5H3,(H,30,31)
InChIKeyUNQCMSUYSWMFPA-UHFFFAOYSA-N
MW502.63 g/mol
LogP3.68
Rot. Bonds9

About 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 20738214) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID20738214
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Name4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CC(COc3ccc(C(=O)O)cc3)N(C(=O)CC(C)C)C2)c(C)c1
InChIInChI=1S/C26H34N2O6S/c1-16(2)10-24(29)28-14-21(27-35(32,33)25-18(4)11-17(3)12-19(25)5)13-22(28)15-34-23-8-6-20(7-9-23)26(30)31/h6-9,11-12,16,21-22,27H,10,13-15H2,1-5H3,(H,30,31)
InChIKeyUNQCMSUYSWMFPA-UHFFFAOYSA-N
XLogP3.68
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (CID 20738214) is 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1cc(C)c(S(=O)(=O)NC2CC(COc3ccc(C(=O)O)cc3)N(C(=O)CC(C)C)C2)c(C)c1.
What is the InChIKey of 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is UNQCMSUYSWMFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-16(2)10-24(29)28-14-21(27-35(32,33)25-18(4)11-17(3)12-19(25)5)13-22(28)15-34-23-8-6-20(7-9-23)26(30)31/h6-9,11-12,16,21-22,27H,10,13-15H2,1-5H3,(H,30,31).
What are the key properties of 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 502.63 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutanoyl)-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 20738214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).