(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile

C18H22N4O2 — CID 52945660

IUPAC(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIInChI=1S/C18H22N4O2/c19-11-14-6-3-10-22(14)18(24)16(20)8-4-9-21-12-13-5-1-2-7-15(13)17(21)23/h1-2,5,7,14,16H,3-4,6,8-10,12,20H2/t14-,16-/m0/s1
InChIKeyHGEQTKWTBCNJEW-HOCLYGCPSA-N
MW326.40 g/mol
LogP1.26
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 52945660) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile
PubChem CID52945660
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIInChI=1S/C18H22N4O2/c19-11-14-6-3-10-22(14)18(24)16(20)8-4-9-21-12-13-5-1-2-7-15(13)17(21)23/h1-2,5,7,14,16H,3-4,6,8-10,12,20H2/t14-,16-/m0/s1
InChIKeyHGEQTKWTBCNJEW-HOCLYGCPSA-N
XLogP1.26
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile (CID 52945660) is (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is HGEQTKWTBCNJEW-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-11-14-6-3-10-22(14)18(24)16(20)8-4-9-21-12-13-5-1-2-7-15(13)17(21)23/h1-2,5,7,14,16H,3-4,6,8-10,12,20H2/t14-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.26, 5 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-(3-oxo-1H-isoindol-2-yl)pentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 52945660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).