Geometry & MOs

Info

ID:

15904

PubChem CID:

454763

Reduced:

SN3O6C30H47 (1)

Stoich.:

AB3C6D30E47 (1)

Weight, g/mol:

577.318557

ΔHf, kcal/mol:

-301.1

Dipole, Da:

5.75

IP(EA), eV:

 -9.28(0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-methyl-1,1-dioxothiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@H]1C(CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

DOS

IR

Vibrations