Geometry & MOs

Info

ID:

429201

PubChem CID:

135169048

Reduced:

O3N5C28H35 (1)

Stoich.:

A3B5C28D35 (1)

Weight, g/mol:

533.236222

ΔHf, kcal/mol:

-68.9

Dipole, Da:

3.63

IP(EA), eV:

 -8.94(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)C(=O)[C@@H]2C(C(=O)N2C(=O)N[C@@H](C3CCCCC3)C4CC4)CC5=CC(=NC=C5)N

DOS

IR

Vibrations