(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H26N4O2 — CID 10383508

IUPAC(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H26N4O2/c1-20(2,22-12-19(26)24-9-5-8-17(24)11-21)10-18(25)23-13-15-6-3-4-7-16(15)14-23/h3-4,6-7,17,22H,5,8-10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyBXAZNJCLCXBVJT-KRWDZBQOSA-N
MW354.45 g/mol
LogP1.80
Rot. Bonds5

About (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10383508) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10383508
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H26N4O2/c1-20(2,22-12-19(26)24-9-5-8-17(24)11-21)10-18(25)23-13-15-6-3-4-7-16(15)14-23/h3-4,6-7,17,22H,5,8-10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyBXAZNJCLCXBVJT-KRWDZBQOSA-N
XLogP1.80
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-Cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenethylpropionamide
CID 11566106
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
CID 11580945
(2S)-1-(2-{[2-methyl-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581458
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902
(2S)-1-{[(2S,5R)-5-phenylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11703663
(2S)-1-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11717090
2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-1-[(2S)-2-amino-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoyl]pyrrolidine-2-carbonitrile
CID 23646025
2-[3-[2-[2-Cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-4-methyl-1-oxopentyl]-1,2,3,4-tetrahydroisoquinoline
CID 11494684
(2S)-1-(2-{[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11515912

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10383508) is (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BXAZNJCLCXBVJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-20(2,22-12-19(26)24-9-5-8-17(24)11-21)10-18(25)23-13-15-6-3-4-7-16(15)14-23/h3-4,6-7,17,22H,5,8-10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).