Geometry & MOs

Info

ID:

15905

PubChem CID:

454767

Reduced:

SN3O6C32H51 (1)

Stoich.:

AB3C6D32E51 (1)

Weight, g/mol:

605.349858

ΔHf, kcal/mol:

-306.33

Dipole, Da:

11.49

IP(EA), eV:

 -9.05(0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S)-1,1-dioxo-2-propan-2-ylthiolan-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

CC(C)[C@H]1[C@H](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