About tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10166888) has the molecular formula C34H40N2O4S
and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate |
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| PubChem CID | 10166888 |
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| Molecular Formula | C34H40N2O4S |
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| Molecular Weight | 572.77 g/mol |
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| Exact Mass | 572.27 |
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| IUPAC Name | tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate |
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| SMILES | CC[C@](C)(OC)[C@H](NSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C34H40N2O4S/c1-7-33(5,39-6)30(28-23-24-29(37)36(28)31(38)40-32(2,3)4)35-41-34(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-24,28,30,35H,7H2,1-6H3/t28-,30-,33+/m1/s1 |
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| InChIKey | QLUYIBUCYWCINR-DBZLJLCCSA-N |
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| XLogP | 7.10 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.77 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 10166888) is tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate is CC[C@](C)(OC)[C@H](NSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is QLUYIBUCYWCINR-DBZLJLCCSA-N. The full InChI is InChI=1S/C34H40N2O4S/c1-7-33(5,39-6)30(28-23-24-29(37)36(28)31(38)40-32(2,3)4)35-41-34(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-24,28,30,35H,7H2,1-6H3/t28-,30-,33+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10166888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).