About tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15980601) has the molecular formula C34H44N4O6
and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 15980601 |
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| Molecular Formula | C34H44N4O6 |
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| Molecular Weight | 604.75 g/mol |
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| Exact Mass | 604.33 |
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| IUPAC Name | tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]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]3CCCN3C(=O)OC(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C34H44N4O6/c1-33(2,3)43-31(41)37-21-7-9-27(37)29(39)35-25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)36-30(40)28-10-8-22-38(28)32(42)44-34(4,5)6/h11-20,27-28H,7-10,21-22H2,1-6H3,(H,35,39)(H,36,40)/b12-11+/t27-,28-/m0/s1 |
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| InChIKey | ASPXUNVCSVWBBN-WOUJKONLSA-N |
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| XLogP | 6.53 |
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| TPSA | 117.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.75 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Analyze tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15980601) is tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]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)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]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]3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ASPXUNVCSVWBBN-WOUJKONLSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-33(2,3)43-31(41)37-21-7-9-27(37)29(39)35-25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)36-30(40)28-10-8-22-38(28)32(42)44-34(4,5)6/h11-20,27-28H,7-10,21-22H2,1-6H3,(H,35,39)(H,36,40)/b12-11+/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).