About 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate
1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate (PubChem CID 54445414) has the molecular formula C34H42FNO5Si
and a molecular weight of 591.80 g/mol. Its IUPAC name is 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate.
Molecular Properties
| Compound Name | 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate |
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| PubChem CID | 54445414 |
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| Molecular Formula | C34H42FNO5Si |
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| Molecular Weight | 591.80 g/mol |
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| Exact Mass | 591.28 |
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| IUPAC Name | 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate |
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| SMILES | CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)[Si](C)(C)C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)OC |
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| InChI | InChI=1S/C34H42FNO5Si/c1-7-8-13-32(37)36(31(34(39)40-3)22-25-16-20-28(35)21-17-25)23-26-14-18-27(19-15-26)29-11-9-10-12-30(29)33(38)41-24(2)42(4,5)6/h9-12,14-21,24,31H,7-8,13,22-23H2,1-6H3/t24?,31-/m0/s1 |
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| InChIKey | WRDNRQUSFSFFNP-KEASEGHRSA-N |
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| XLogP | 7.22 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.80 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate?
The IUPAC name of 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate (CID 54445414) is 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)[Si](C)(C)C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate?
The InChIKey is WRDNRQUSFSFFNP-KEASEGHRSA-N. The full InChI is InChI=1S/C34H42FNO5Si/c1-7-8-13-32(37)36(31(34(39)40-3)22-25-16-20-28(35)21-17-25)23-26-14-18-27(19-15-26)29-11-9-10-12-30(29)33(38)41-24(2)42(4,5)6/h9-12,14-21,24,31H,7-8,13,22-23H2,1-6H3/t24?,31-/m0/s1.
What are the key properties of 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate?
1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate has a molecular weight of 591.80 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylethyl 2-[4-[[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-pentanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 54445414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).