[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C25H22N4O5 — CID 136679198

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=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
InChIKeyYVEGJICTVNTQIU-HXUWFJFHSA-N
MW458.47 g/mol
LogP3.61
Rot. Bonds7

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
PubChem CID136679198
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=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
InChIKeyYVEGJICTVNTQIU-HXUWFJFHSA-N
XLogP3.61
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 135544688
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 135466319
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 135474074
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701

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).