(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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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).