About (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide
(2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide (PubChem CID 44612960) has the molecular formula C23H28ClN5O2
and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide |
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| PubChem CID | 44612960 |
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| Molecular Formula | C23H28ClN5O2 |
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| Molecular Weight | 441.96 g/mol |
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| Exact Mass | 441.19 |
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| IUPAC Name | (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide |
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| SMILES | CCN(CCNC(=O)[C@H](C)N)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O |
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| InChI | InChI=1S/C23H28ClN5O2/c1-3-29(11-10-27-23(31)15(2)25)14-16-12-18(5-7-22(16)30)28-20-8-9-26-21-13-17(24)4-6-19(20)21/h4-9,12-13,15,30H,3,10-11,14,25H2,1-2H3,(H,26,28)(H,27,31)/t15-/m0/s1 |
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| InChIKey | KPUHLEJPRONBGY-HNNXBMFYSA-N |
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| XLogP | 3.62 |
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| TPSA | 103.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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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 | 441.96 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide (CID 44612960) is (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide is CCN(CCNC(=O)[C@H](C)N)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.
What is the InChIKey of (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide?
The InChIKey is KPUHLEJPRONBGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-3-29(11-10-27-23(31)15(2)25)14-16-12-18(5-7-22(16)30)28-20-8-9-26-21-13-17(24)4-6-19(20)21/h4-9,12-13,15,30H,3,10-11,14,25H2,1-2H3,(H,26,28)(H,27,31)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide?
(2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide has a molecular weight of 441.96 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide is sourced from PubChem (CID 44612960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).