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

C20H21ClN4O3 — CID 46938704

IUPAC(2S)-1-[(2S,4S)-4-[2-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIInChI=1S/C20H21ClN4O3/c21-15-4-3-12-10-24(11-14(12)6-15)18(26)8-13-7-17(23-19(13)27)20(28)25-5-1-2-16(25)9-22/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,23,27)/t13-,16-,17-/m0/s1
InChIKeyQKVTWRWVIYKMPH-JQFCIGGWSA-N
MW400.87 g/mol
LogP1.59
Rot. Bonds3

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

(2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46938704) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46938704
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name(2S)-1-[(2S,4S)-4-[2-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIInChI=1S/C20H21ClN4O3/c21-15-4-3-12-10-24(11-14(12)6-15)18(26)8-13-7-17(23-19(13)27)20(28)25-5-1-2-16(25)9-22/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,23,27)/t13-,16-,17-/m0/s1
InChIKeyQKVTWRWVIYKMPH-JQFCIGGWSA-N
XLogP1.59
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
5-chloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 11681778
(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
5,6-dichloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646019
(2S)-1-({(2S,4S)-4-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46893990
(2s)-1-({(2s,4s)-4-[2-[4-(4-Chlorophenyl)-3,6-dihydropyridin-1(2h)-yl]-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46916345
(S)-1-((2S,4R)-4-(2-(isoindolin-2-yl)-2-oxoethyl)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
CID 46916388
(2S)-1-{(2S,4S)-4-[2-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl}pyrrolidine-2-carbonitrile
CID 46916389
(2S,4S)-1-{(2S,4S)-4-[2-(5-Chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl}-4-fluoropyrrolidine-2-carbonitrile
CID 46916435
(2s,4s)-1-({(2s,4s)-4-[2-(1,3-Dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)-4-fluoropyrrolidine-2-carbonitrile
CID 46917047
(2s)-1-({(2s,4s)-4-[2-(1,3-Dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 46917048

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46938704) is (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-4-[2-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is QKVTWRWVIYKMPH-JQFCIGGWSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-15-4-3-12-10-24(11-14(12)6-15)18(26)8-13-7-17(23-19(13)27)20(28)25-5-1-2-16(25)9-22/h3-4,6,13,16-17H,1-2,5,7-8,10-11H2,(H,23,27)/t13-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 400.87 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46938704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).