About (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
(2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 177227550) has the molecular formula C25H28N4O2
and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
Molecular Properties
| Compound Name | (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol |
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| PubChem CID | 177227550 |
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| Molecular Formula | C25H28N4O2 |
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| Molecular Weight | 416.53 g/mol |
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| Exact Mass | 416.22 |
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| IUPAC Name | (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol |
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| SMILES | C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CN3CC(N)C3)cc2)cc1)CO |
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| InChI | InChI=1S/C25H28N4O2/c1-18(31)25-27-12-13-29(25)24(17-30)11-6-19-2-7-21(8-3-19)22-9-4-20(5-10-22)14-28-15-23(26)16-28/h2-5,7-10,12-13,18,23-24,30-31H,14-17,26H2,1H3/t18-,24-/m0/s1 |
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| InChIKey | VXZMZCKMWGYFOM-UUOWRZLLSA-N |
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| XLogP | 2.33 |
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| TPSA | 87.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 416.53 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (CID 177227550) is (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CN3CC(N)C3)cc2)cc1)CO.
What is the InChIKey of (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is VXZMZCKMWGYFOM-UUOWRZLLSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18(31)25-27-12-13-29(25)24(17-30)11-6-19-2-7-21(8-3-19)22-9-4-20(5-10-22)14-28-15-23(26)16-28/h2-5,7-10,12-13,18,23-24,30-31H,14-17,26H2,1H3/t18-,24-/m0/s1.
What are the key properties of (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
(2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 416.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 177227550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).