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

C20H22N2O5S — CID 5275436

IUPAC(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-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)c1ccncc1
InChIInChI=1S/C20H22N2O5S/c1-12(2)10-20(19(26)27)11-14(18(24)25)16(15-4-3-9-28-15)22(20)17(23)13-5-7-21-8-6-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t14-,16+,20-/m0/s1
InChIKeyIMBIJFNELVZZSM-NBQZKYEYSA-N
MW402.47 g/mol
LogP3.30
Rot. Bonds6

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

(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275436) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID5275436
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-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)c1ccncc1
InChIInChI=1S/C20H22N2O5S/c1-12(2)10-20(19(26)27)11-14(18(24)25)16(15-4-3-9-28-15)22(20)17(23)13-5-7-21-8-6-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t14-,16+,20-/m0/s1
InChIKeyIMBIJFNELVZZSM-NBQZKYEYSA-N
XLogP3.30
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 5275436) is (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-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)c1ccncc1.
What is the InChIKey of (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is IMBIJFNELVZZSM-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12(2)10-20(19(26)27)11-14(18(24)25)16(15-4-3-9-28-15)22(20)17(23)13-5-7-21-8-6-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t14-,16+,20-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-methylpropyl)-1-(pyridine-4-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).