About (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 71455401) has the molecular formula C27H27BrN4O2
and a molecular weight of 519.44 g/mol. Its IUPAC name is (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide |
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| PubChem CID | 71455401 |
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| Molecular Formula | C27H27BrN4O2 |
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| Molecular Weight | 519.44 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide |
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| SMILES | CN1C[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 |
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| InChI | InChI=1S/C27H27BrN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1 |
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| InChIKey | JKMCCQWOZUKRMI-HNAOKYFASA-N |
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| XLogP | 4.97 |
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| TPSA | 87.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.44 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide (CID 71455401) is (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide is CN1C[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1.
What is the InChIKey of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is JKMCCQWOZUKRMI-HNAOKYFASA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-32-16-22(23(17-32)27(34)30-21-13-11-20(28)12-14-21)19-9-6-18(7-10-19)8-15-26(33)31-25-5-3-2-4-24(25)29/h2-15,22-23H,16-17,29H2,1H3,(H,30,34)(H,31,33)/b15-8+/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide?
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 71455401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).