Geometry & MOs

Info

ID:

323032

PubChem CID:

126671836

Reduced:

SN8O8C56H66 (1)

Stoich.:

AB8C8D56E66 (1)

Weight, g/mol:

574.236225

ΔHf, kcal/mol:

-185.09

Dipole, Da:

10.74

IP(EA), eV:

 -8.25(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)COCCCOCCCCCOC4=CC5=C(C=C4)N(C6=CC(=CC(=C65)C(=O)N)C7=C(ON=C7C)C)CC8=CC=CC=N8

DOS

IR

Vibrations