(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C23H26N2O4S — CID 42318183

IUPAC(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@](CC(=O)N2CCCC[C@H]2CO)(c2ccccc2)C(=O)N1Cc1cccs1
InChIInChI=1S/C23H26N2O4S/c26-16-18-9-4-5-11-24(18)20(27)13-23(17-7-2-1-3-8-17)14-21(28)25(22(23)29)15-19-10-6-12-30-19/h1-3,6-8,10,12,18,26H,4-5,9,11,13-16H2/t18-,23+/m0/s1
InChIKeySTAHAKFEWOPUFQ-FDDCHVKYSA-N
MW426.54 g/mol
LogP2.71
Rot. Bonds6

About (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42318183) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID42318183
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@](CC(=O)N2CCCC[C@H]2CO)(c2ccccc2)C(=O)N1Cc1cccs1
InChIInChI=1S/C23H26N2O4S/c26-16-18-9-4-5-11-24(18)20(27)13-23(17-7-2-1-3-8-17)14-21(28)25(22(23)29)15-19-10-6-12-30-19/h1-3,6-8,10,12,18,26H,4-5,9,11,13-16H2/t18-,23+/m0/s1
InChIKeySTAHAKFEWOPUFQ-FDDCHVKYSA-N
XLogP2.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[2-oxo-2-[(2S)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42278222
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 45174758
(3R)-3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42437414
2-[(3S)-2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 42538014
(3R)-3-[2-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 51901271
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45181207
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 45181634
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
CID 45170624
2-[(3S)-2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-N-propylacetamide
CID 42320128
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-propylpyrazolidin-3-yl)methyl]acetamide
CID 74806885

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 42318183) is (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1C[C@](CC(=O)N2CCCC[C@H]2CO)(c2ccccc2)C(=O)N1Cc1cccs1.
What is the InChIKey of (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is STAHAKFEWOPUFQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c26-16-18-9-4-5-11-24(18)20(27)13-23(17-7-2-1-3-8-17)14-21(28)25(22(23)29)15-19-10-6-12-30-19/h1-3,6-8,10,12,18,26H,4-5,9,11,13-16H2/t18-,23+/m0/s1.
What are the key properties of (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 426.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42318183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).