[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate

C24H25N3O3 — CID 135774609

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-4-16(2)22(17-10-6-5-7-11-17)24(29)30-15-21(28)18(14-25)23-26-19-12-8-9-13-20(19)27(23)3/h5-13,16,22,28H,4,15H2,1-3H3/b21-18-/t16-,22+/m0/s1
InChIKeyCKDYJQZBCQQBLH-SGBAJBTKSA-N
MW403.48 g/mol
LogP4.74
Rot. Bonds7

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate (PubChem CID 135774609) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate
PubChem CID135774609
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-4-16(2)22(17-10-6-5-7-11-17)24(29)30-15-21(28)18(14-25)23-26-19-12-8-9-13-20(19)27(23)3/h5-13,16,22,28H,4,15H2,1-3H3/b21-18-/t16-,22+/m0/s1
InChIKeyCKDYJQZBCQQBLH-SGBAJBTKSA-N
XLogP4.74
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
CID 135665430
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-(4-methylphenyl)acetate
CID 135550468
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 135780438
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,4-dichlorobenzoate
CID 135550399
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 135614457
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate (CID 135774609) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@@H](C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is CKDYJQZBCQQBLH-SGBAJBTKSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-4-16(2)22(17-10-6-5-7-11-17)24(29)30-15-21(28)18(14-25)23-26-19-12-8-9-13-20(19)27(23)3/h5-13,16,22,28H,4,15H2,1-3H3/b21-18-/t16-,22+/m0/s1.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 403.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 135774609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).