About 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71455457) has the molecular formula C25H31N7O2
and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
Molecular Properties
| Compound Name | 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one |
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| PubChem CID | 71455457 |
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| Molecular Formula | C25H31N7O2 |
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| Molecular Weight | 461.57 g/mol |
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| Exact Mass | 461.25 |
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| IUPAC Name | 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one |
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| SMILES | Cn1cnc(-c2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)c1 |
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| InChI | InChI=1S/C25H31N7O2/c1-29-16-21(26-18-29)22-17-32(28-27-22)20-14-23(25(34)30-12-5-6-13-30)31(15-20)24(33)11-7-10-19-8-3-2-4-9-19/h2-4,8-9,16-18,20,23H,5-7,10-15H2,1H3/t20-,23-/m0/s1 |
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| InChIKey | WWOPESLGHGCKCM-REWPJTCUSA-N |
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| XLogP | 2.47 |
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| TPSA | 89.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.57 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71455457) is 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is Cn1cnc(-c2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)c1.
What is the InChIKey of 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is WWOPESLGHGCKCM-REWPJTCUSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-29-16-21(26-18-29)22-17-32(28-27-22)20-14-23(25(34)30-12-5-6-13-30)31(15-20)24(33)11-7-10-19-8-3-2-4-9-19/h2-4,8-9,16-18,20,23H,5-7,10-15H2,1H3/t20-,23-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 461.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-(1-methylimidazol-4-yl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).