(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C20H22N4O3 — CID 46916388

IUPAC(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIInChI=1S/C20H22N4O3/c21-10-16-6-3-7-24(16)20(27)17-8-15(19(26)22-17)9-18(25)23-11-13-4-1-2-5-14(13)12-23/h1-2,4-5,15-17H,3,6-9,11-12H2,(H,22,26)/t15-,16+,17+/m1/s1
InChIKeyYNMLXSQEZDAZPZ-IKGGRYGDSA-N
MW366.42 g/mol
LogP0.94
Rot. Bonds3

About (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46916388) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46916388
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIInChI=1S/C20H22N4O3/c21-10-16-6-3-7-24(16)20(27)17-8-15(19(26)22-17)9-18(25)23-11-13-4-1-2-5-14(13)12-23/h1-2,4-5,15-17H,3,6-9,11-12H2,(H,22,26)/t15-,16+,17+/m1/s1
InChIKeyYNMLXSQEZDAZPZ-IKGGRYGDSA-N
XLogP0.94
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
(2S)-1-{[(2S,5R)-5-phenylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11703663
2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
3-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}-1,3-thiazolidine
CID 16226604
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-1-(2-{[3-(2,3-dihydro-1H-isoindol-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11573417
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223560
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)-5,5-dimethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223762
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646016
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-5-(trifluoromethyl)-2,3-dihydro-1H-isoindole
CID 23646017
5-methyl-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646018
2-{[(3S,5S)-5-{[(3R)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646023

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46916388) is (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is YNMLXSQEZDAZPZ-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-10-16-6-3-7-24(16)20(27)17-8-15(19(26)22-17)9-18(25)23-11-13-4-1-2-5-14(13)12-23/h1-2,4-5,15-17H,3,6-9,11-12H2,(H,22,26)/t15-,16+,17+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).