About 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 71457239) has the molecular formula C29H35N5O3
and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one |
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| PubChem CID | 71457239 |
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| Molecular Formula | C29H35N5O3 |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 501.27 |
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| IUPAC Name | 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one |
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| SMILES | O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 |
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| InChI | InChI=1S/C29H35N5O3/c35-28(15-9-14-23-10-3-1-4-11-23)33-20-26(18-27(33)29(36)32-16-7-8-17-32)34-19-25(30-31-34)22-37-21-24-12-5-2-6-13-24/h1-6,10-13,19,26-27H,7-9,14-18,20-22H2/t26-,27-/m0/s1 |
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| InChIKey | XYKUHZZLDLVBTI-SVBPBHIXSA-N |
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| XLogP | 3.78 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 501.63 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 71457239) is 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XYKUHZZLDLVBTI-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H35N5O3/c35-28(15-9-14-23-10-3-1-4-11-23)33-20-26(18-27(33)29(36)32-16-7-8-17-32)34-19-25(30-31-34)22-37-21-24-12-5-2-6-13-24/h1-6,10-13,19,26-27H,7-9,14-18,20-22H2/t26-,27-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 501.63 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S,4S)-4-[4-(phenylmethoxymethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 71457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).