Geometry & MOs

Info

ID:

16100

PubChem CID:

459883

Reduced:

N3O5C31H49 (1)

Stoich.:

A3B5C31D49 (1)

Weight, g/mol:

543.367222

ΔHf, kcal/mol:

-268.28

Dipole, Da:

8.23

IP(EA), eV:

 -8.9(0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-4-[[(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]amino]-2,2,3-trimethyl-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)C(C)(C)C(=O)O

DOS

IR

Vibrations