Geometry & MOs

Info

ID:

433445

PubChem CID:

135173582

Reduced:

SN8O10C57H66 (1)

Stoich.:

AB8C10D57E66 (1)

Weight, g/mol:

634.282506

ΔHf, kcal/mol:

-233.35

Dipole, Da:

9.73

IP(EA), eV:

 -8.88(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-propoxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCOCCOCCCN6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)/C(=N/O)/CC9

DOS

IR

Vibrations