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

C21H22ClNO5S — CID 5275431

IUPAC(2S,4S,5R)-1-(4-chlorobenzoyl)-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)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyZFLUJTBCVBKSES-XPIZARPCSA-N
MW435.93 g/mol
LogP4.56
Rot. Bonds6

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

(2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275431) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275431
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name(2S,4S,5R)-1-(4-chlorobenzoyl)-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)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyZFLUJTBCVBKSES-XPIZARPCSA-N
XLogP4.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.56
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-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275431) is (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-chlorobenzoyl)-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)c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is ZFLUJTBCVBKSES-XPIZARPCSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)/t15-,17+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-1-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 435.93 g/mol, XLogP of 4.56, 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-(4-chlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).