Geometry & MOs

Info

ID:

17532

PubChem CID:

503188

Reduced:

SO5N6C40H48 (1)

Stoich.:

AB5C6D40E48 (1)

Weight, g/mol:

724.34069

ΔHf, kcal/mol:

-158.3

Dipole, Da:

3.05

IP(EA), eV:

 -8.73(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)SC5=CC=CC=C5

DOS

IR

Vibrations