(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H23NO5S — CID 5275430

IUPAC(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-13(2)11-21(20(26)27)12-15(19(24)25)17(16-9-6-10-28-16)22(21)18(23)14-7-4-3-5-8-14/h3-10,13,15,17H,11-12H2,1-2H3,(H,24,25)(H,26,27)/t15-,17+,21-/m0/s1
InChIKeyVQWPYIMGTZFQAI-XPIZARPCSA-N
MW401.48 g/mol
LogP3.91
Rot. Bonds6

About (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275430) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275430
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-13(2)11-21(20(26)27)12-15(19(24)25)17(16-9-6-10-28-16)22(21)18(23)14-7-4-3-5-8-14/h3-10,13,15,17H,11-12H2,1-2H3,(H,24,25)(H,26,27)/t15-,17+,21-/m0/s1
InChIKeyVQWPYIMGTZFQAI-XPIZARPCSA-N
XLogP3.91
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275430) is (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1.
What is the InChIKey of (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is VQWPYIMGTZFQAI-XPIZARPCSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-13(2)11-21(20(26)27)12-15(19(24)25)17(16-9-6-10-28-16)22(21)18(23)14-7-4-3-5-8-14/h3-10,13,15,17H,11-12H2,1-2H3,(H,24,25)(H,26,27)/t15-,17+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-benzoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).