About propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 57465811) has the molecular formula C40H37N3O4
and a molecular weight of 623.75 g/mol. Its IUPAC name is propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate.
Molecular Properties
| Compound Name | propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate |
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| PubChem CID | 57465811 |
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| Molecular Formula | C40H37N3O4 |
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| Molecular Weight | 623.75 g/mol |
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| Exact Mass | 623.28 |
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| IUPAC Name | propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate |
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| SMILES | CNC(=O)c1ccc2cc([C@@](O)(CC(=O)OC(C)C)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)ccc2c1 |
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| InChI | InChI=1S/C40H37N3O4/c1-28(2)47-37(44)25-39(46,35-22-21-29-23-31(38(45)41-3)20-19-30(29)24-35)36-26-43(27-42-36)40(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-24,26-28,46H,25H2,1-3H3,(H,41,45)/t39-/m0/s1 |
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| InChIKey | DWUHGEOVKMYXJO-KDXMTYKHSA-N |
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| XLogP | 6.81 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.75 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate (CID 57465811) is propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate is CNC(=O)c1ccc2cc([C@@](O)(CC(=O)OC(C)C)c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)ccc2c1.
What is the InChIKey of propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is DWUHGEOVKMYXJO-KDXMTYKHSA-N. The full InChI is InChI=1S/C40H37N3O4/c1-28(2)47-37(44)25-39(46,35-22-21-29-23-31(38(45)41-3)20-19-30(29)24-35)36-26-43(27-42-36)40(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-24,26-28,46H,25H2,1-3H3,(H,41,45)/t39-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 623.75 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 57465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).