(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H21Cl2NO5S — CID 5275435

IUPAC(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-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)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,17+,21-/m0/s1
InChIKeyRTPZCVMBEINNNM-IFCGJNOESA-N
MW470.37 g/mol
LogP5.21
Rot. Bonds6

About (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275435) has the molecular formula C21H21Cl2NO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275435
Molecular FormulaC21H21Cl2NO5S
Molecular Weight470.37 g/mol
Exact Mass469.05
IUPAC Name(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-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)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,17+,21-/m0/s1
InChIKeyRTPZCVMBEINNNM-IFCGJNOESA-N
XLogP5.21
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.21
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-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275435) is (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-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)c(Cl)c1.
What is the InChIKey of (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is RTPZCVMBEINNNM-IFCGJNOESA-N. The full InChI is InChI=1S/C21H21Cl2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,17+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 470.37 g/mol, XLogP of 5.21, 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-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).