About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide (PubChem CID 69251611) has the molecular formula C37H33N5O3
and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide.
Molecular Properties
| Compound Name | N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide |
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| PubChem CID | 69251611 |
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| Molecular Formula | C37H33N5O3 |
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| Molecular Weight | 595.70 g/mol |
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| Exact Mass | 595.26 |
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| IUPAC Name | N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide |
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| SMILES | CCCc1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1 |
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| InChI | InChI=1S/C37H33N5O3/c1-2-6-24-11-15-30(16-12-24)42-35(22-33(41-42)32-21-26-7-3-4-8-29(26)23-39-32)27-9-5-10-28(20-27)37(45)40-34(36(38)44)19-25-13-17-31(43)18-14-25/h3-5,7-18,20-23,34,43H,2,6,19H2,1H3,(H2,38,44)(H,40,45)/t34-/m0/s1 |
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| InChIKey | AGCOSFUZMYEMTG-UMSFTDKQSA-N |
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| XLogP | 6.24 |
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| TPSA | 123.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.70 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide (CID 69251611) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide is CCCc1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide?
The InChIKey is AGCOSFUZMYEMTG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H33N5O3/c1-2-6-24-11-15-30(16-12-24)42-35(22-33(41-42)32-21-26-7-3-4-8-29(26)23-39-32)27-9-5-10-28(20-27)37(45)40-34(36(38)44)19-25-13-17-31(43)18-14-25/h3-5,7-18,20-23,34,43H,2,6,19H2,1H3,(H2,38,44)(H,40,45)/t34-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide has a molecular weight of 595.70 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[3-isoquinolin-3-yl-1-(4-propylphenyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 69251611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).