Geometry & MOs

Info

ID:

328422

PubChem CID:

126722978

Reduced:

FN3O5C38H46 (1)

Stoich.:

AB3C5D38E46 (1)

Weight, g/mol:

543.28972

ΔHf, kcal/mol:

-235.52

Dipole, Da:

5.38

IP(EA), eV:

 -9.36(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[(4-acetylphenyl)methyl]-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)F)N(CC2=CC=C(C=C2)C(=O)C)C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations