Methyl 3-[({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)carbonyl]benzoate

HCID 57512593
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Basic information

Standard SMILES
CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIKey
XZTBTWCWDLTRBX-IZZNHLLZSA-N
Molecular formula
C28H30F2N2O4
Average molar mass
496.5 g/mol

Names & identifiers

Preferred name
Methyl 3-[({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)carbonyl]benzoate
IUPAC
methyl 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate

Names & synonyms

SCHEMBL3353049XZTBTWCWDLTRBX-IZZNHLLZSA-NMethyl 3-[({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)carbonyl]benzoate

Database identifiers

PubChem CID
57512593

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
87.7 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
12
Heavy atoms
36

Related reactions

2 records
New reaction record

Compound notes

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