(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C20H24N4O2 — CID 11187292

IUPAC(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H24N4O2/c1-13-17(19(25)23-11-14-5-2-3-6-15(14)12-23)9-18(22-13)20(26)24-8-4-7-16(24)10-21/h2-3,5-6,13,16-18,22H,4,7-9,11-12H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyPUOWRBLUOASTIC-MGHWNKPDSA-N
MW352.44 g/mol
LogP1.41
Rot. Bonds2

About (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11187292) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11187292
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H24N4O2/c1-13-17(19(25)23-11-14-5-2-3-6-15(14)12-23)9-18(22-13)20(26)24-8-4-7-16(24)10-21/h2-3,5-6,13,16-18,22H,4,7-9,11-12H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyPUOWRBLUOASTIC-MGHWNKPDSA-N
XLogP1.41
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11187292) is (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is PUOWRBLUOASTIC-MGHWNKPDSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13-17(19(25)23-11-14-5-2-3-6-15(14)12-23)9-18(22-13)20(26)24-8-4-7-16(24)10-21/h2-3,5-6,13,16-18,22H,4,7-9,11-12H2,1H3/t13-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11187292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).