About (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
(2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11494684) has the molecular formula C22H30N4O2
and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
Molecular Properties
| Compound Name | (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile |
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| PubChem CID | 11494684 |
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| Molecular Formula | C22H30N4O2 |
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| Molecular Weight | 382.51 g/mol |
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| Exact Mass | 382.24 |
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| IUPAC Name | (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile |
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| SMILES | CC(C)[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N |
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| InChI | InChI=1S/C22H30N4O2/c1-16(2)20(24-14-22(28)26-10-5-8-19(26)13-23)12-21(27)25-11-9-17-6-3-4-7-18(17)15-25/h3-4,6-7,16,19-20,24H,5,8-12,14-15H2,1-2H3/t19-,20+/m0/s1 |
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| InChIKey | PHBONXMJMNUOML-VQTJNVASSA-N |
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| XLogP | 2.09 |
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| TPSA | 76.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 382.51 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11494684) is (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is PHBONXMJMNUOML-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16(2)20(24-14-22(28)26-10-5-8-19(26)13-23)12-21(27)25-11-9-17-6-3-4-7-18(17)15-25/h3-4,6-7,16,19-20,24H,5,8-12,14-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 382.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(3R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1-oxopentan-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11494684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).