About (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide
(2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 69251999) has the molecular formula C32H37N5O4
and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide |
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| PubChem CID | 69251999 |
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| Molecular Formula | C32H37N5O4 |
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| Molecular Weight | 555.68 g/mol |
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| Exact Mass | 555.28 |
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| IUPAC Name | (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide |
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| SMILES | CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCOCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C32H37N5O4/c1-32(2,3)24-8-10-25(11-9-24)37-26(20-29(36-37)23-14-16-34-17-15-23)5-4-18-41-21-30(39)35-31(40)28(33)19-22-6-12-27(38)13-7-22/h6-17,20,28,38H,4-5,18-19,21,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1 |
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| InChIKey | KYSQUSMANMFODJ-NDEPHWFRSA-N |
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| XLogP | 4.10 |
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| TPSA | 132.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide (CID 69251999) is (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide is CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCOCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is KYSQUSMANMFODJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-32(2,3)24-8-10-25(11-9-24)37-26(20-29(36-37)23-14-16-34-17-15-23)5-4-18-41-21-30(39)35-31(40)28(33)19-22-6-12-27(38)13-7-22/h6-17,20,28,38H,4-5,18-19,21,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 555.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 69251999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).