(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate

C31H34N6O4 — CID 46229052

IUPAC(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
SMILESC[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1cn(Cc2ccccc2)cn1)C(=O)OCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C31H34N6O4/c1-24(30(38)40-20-28-18-36(22-34-28)16-26-10-5-3-6-11-26)32-14-9-15-33-25(2)31(39)41-21-29-19-37(23-35-29)17-27-12-7-4-8-13-27/h3-15,18-19,22-25,32H,16-17,20-21H2,1-2H3/b14-9+,33-15+/t24-,25-/m0/s1
InChIKeyCLLIZKLEAMZHCU-YLTXGUMRSA-N
MW554.65 g/mol
LogP3.91
Rot. Bonds14

About (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate

(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate (PubChem CID 46229052) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Name(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
PubChem CID46229052
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
SMILESC[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1cn(Cc2ccccc2)cn1)C(=O)OCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C31H34N6O4/c1-24(30(38)40-20-28-18-36(22-34-28)16-26-10-5-3-6-11-26)32-14-9-15-33-25(2)31(39)41-21-29-19-37(23-35-29)17-27-12-7-4-8-13-27/h3-15,18-19,22-25,32H,16-17,20-21H2,1-2H3/b14-9+,33-15+/t24-,25-/m0/s1
InChIKeyCLLIZKLEAMZHCU-YLTXGUMRSA-N
XLogP3.91
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The IUPAC name of (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate (CID 46229052) is (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate.
What is the SMILES notation for (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The canonical SMILES for (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate is C[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1cn(Cc2ccccc2)cn1)C(=O)OCc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The InChIKey is CLLIZKLEAMZHCU-YLTXGUMRSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-24(30(38)40-20-28-18-36(22-34-28)16-26-10-5-3-6-11-26)32-14-9-15-33-25(2)31(39)41-21-29-19-37(23-35-29)17-27-12-7-4-8-13-27/h3-15,18-19,22-25,32H,16-17,20-21H2,1-2H3/b14-9+,33-15+/t24-,25-/m0/s1.
What are the key properties of (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
(1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate has a molecular weight of 554.65 g/mol, XLogP of 3.91, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-4-yl)methyl (2S)-2-[[(E)-3-[(2S)-1-[(1-benzylimidazol-4-yl)methoxy]-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 46229052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).