Geometry & MOs

Info

ID:

429221

PubChem CID:

135169125

Reduced:

ClO3N6C26H27 (1)

Stoich.:

AB3C6D26E27 (1)

Weight, g/mol:

692.332233

ΔHf, kcal/mol:

-45.58

Dipole, Da:

4.94

IP(EA), eV:

 -9.05(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]pyridin-2-yl]carbamate

Drug info:

PubChemData

Smile

CC[C@H](C1=CC=C(C=C1)Cl)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)N(C)C4=CC=NC=C4

DOS

IR

Vibrations