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

C21H28N4O2 — CID 11581458

IUPAC(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-5-8-18(25)13-22)12-19(26)24-11-9-16-6-3-4-7-17(16)15-24/h3-4,6-7,18,23H,5,8-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyVKFKZRVCMJZWMP-SFHVURJKSA-N
MW368.48 g/mol
LogP1.84
Rot. Bonds5

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

(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11581458) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11581458
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-5-8-18(25)13-22)12-19(26)24-11-9-16-6-3-4-7-17(16)15-24/h3-4,6-7,18,23H,5,8-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyVKFKZRVCMJZWMP-SFHVURJKSA-N
XLogP1.84
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.84
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11581458) is (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VKFKZRVCMJZWMP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,23-14-20(27)25-10-5-8-18(25)13-22)12-19(26)24-11-9-16-6-3-4-7-17(16)15-24/h3-4,6-7,18,23H,5,8-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 368.48 g/mol, XLogP of 1.84, 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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11581458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).