About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 136679198) has the molecular formula C25H22N4O5
and a molecular weight of 458.47 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
Molecular Properties
| Compound Name | [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate |
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| PubChem CID | 136679198 |
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| Molecular Formula | C25H22N4O5 |
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| Molecular Weight | 458.47 g/mol |
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| Exact Mass | 458.16 |
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| IUPAC Name | [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate |
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| SMILES | CC(C)C[C@H](C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C25H22N4O5/c1-14(2)11-20(29-23(31)15-7-3-4-8-16(15)24(29)32)25(33)34-13-21(30)17(12-26)22-27-18-9-5-6-10-19(18)28-22/h3-10,14,20,30H,11,13H2,1-2H3,(H,27,28)/t20-/m1/s1 |
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| InChIKey | YVEGJICTVNTQIU-HXUWFJFHSA-N |
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| XLogP | 3.61 |
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| TPSA | 136.38 Ų |
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| H-Bond Donors | 2 |
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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 | 458.47 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 136679198) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@H](C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is YVEGJICTVNTQIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-14(2)11-20(29-23(31)15-7-3-4-8-16(15)24(29)32)25(33)34-13-21(30)17(12-26)22-27-18-9-5-6-10-19(18)28-22/h3-10,14,20,30H,11,13H2,1-2H3,(H,27,28)/t20-/m1/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 458.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 136679198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).