(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile

C18H22N4O2 — CID 44572719

IUPAC(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c19-10-15-6-3-9-22(15)18(24)16(20)7-8-17(23)21-11-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-9,11-12,20H2/t15-,16-/m0/s1
InChIKeyIHHYZDAZOXJYIO-HOTGVXAUSA-N
MW326.40 g/mol
LogP1.15
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 44572719) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
PubChem CID44572719
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c19-10-15-6-3-9-22(15)18(24)16(20)7-8-17(23)21-11-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-9,11-12,20H2/t15-,16-/m0/s1
InChIKeyIHHYZDAZOXJYIO-HOTGVXAUSA-N
XLogP1.15
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile with MolForge

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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
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
(2S)-1-[(2S)-2-amino-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoyl]pyrrolidine-2-carbonitrile
CID 23646025
(2S)-1-(2-{[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11515912
(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
5-methyl-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646018

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile (CID 44572719) is (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is IHHYZDAZOXJYIO-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-10-15-6-3-9-22(15)18(24)16(20)7-8-17(23)21-11-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-9,11-12,20H2/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44572719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).