About tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15979268) has the molecular formula C29H36N4O4
and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 15979268 |
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| Molecular Formula | C29H36N4O4 |
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| Molecular Weight | 504.63 g/mol |
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| Exact Mass | 504.27 |
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| IUPAC Name | tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3)cc2)cc1 |
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| InChI | InChI=1S/C29H36N4O4/c1-29(2,3)37-28(36)33-19-5-7-25(33)27(35)32-23-16-12-21(13-17-23)9-8-20-10-14-22(15-11-20)31-26(34)24-6-4-18-30-24/h8-17,24-25,30H,4-7,18-19H2,1-3H3,(H,31,34)(H,32,35)/b9-8+/t24-,25-/m0/s1 |
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| InChIKey | TXNRXFLZNTVGLE-DZDBGXLASA-N |
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| XLogP | 4.89 |
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| TPSA | 99.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.63 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15979268) is tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is TXNRXFLZNTVGLE-DZDBGXLASA-N. The full InChI is InChI=1S/C29H36N4O4/c1-29(2,3)37-28(36)33-19-5-7-25(33)27(35)32-23-16-12-21(13-17-23)9-8-20-10-14-22(15-11-20)31-26(34)24-6-4-18-30-24/h8-17,24-25,30H,4-7,18-19H2,1-3H3,(H,31,34)(H,32,35)/b9-8+/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15979268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).