Geometry & MOs

Info

ID:

15931

PubChem CID:

455495

Reduced:

N3O5C28H43 (1)

Stoich.:

A3B5C28D43 (1)

Weight, g/mol:

501.320271

ΔHf, kcal/mol:

-244.86

Dipole, Da:

3.23

IP(EA), eV:

 -8.99(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)O

DOS

IR

Vibrations