Geometry & MOs

Info

ID:

433352

PubChem CID:

135173489

Reduced:

SO4N5C31H39 (1)

Stoich.:

AB4C5D31E39 (1)

Weight, g/mol:

532.250812

ΔHf, kcal/mol:

-67.78

Dipole, Da:

3.73

IP(EA), eV:

 -8.34(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CC=N/C(=C(/C1=CC=C(C=C1)CN=C([C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)O)NOC)\S)/C

DOS

IR

Vibrations