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oxetan-3-yl 2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

HCID 178459055
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CC(CO)(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnn[nH]1)C(=O)OC1COC1
InChIKey
KPSRVZBMSZJCKS-UHFFFAOYSA-N
Molecular formula
C25H28N4O5
Average molar mass
464.5 g/mol
Monoisotopic mass
464.20597001

Names & identifiers

Preferred name
oxetan-3-yl 2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
IUPAC
oxetan-3-yl 2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

Names & synonyms

SCHEMBL19875478

Database identifiers

PubChem CID
134262813

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
126 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
11
Heavy atoms
34
Formal charge
0
Complexity
676

Related reactions

1 records
New reaction record
HRID 167594 reaction equation
HRID 167594As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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