Geometry & MOs

Info

ID:

447778

PubChem CID:

135285671

Reduced:

FSO3N4C36H43 (1)

Stoich.:

ABC3D4E36F43 (1)

Weight, g/mol:

670.384269

ΔHf, kcal/mol:

-134.51

Dipole, Da:

8.33

IP(EA), eV:

 -8.64(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC6=C(S5)C=C(C=C6)F)C=C3

DOS

IR

Vibrations