Geometry & MOs

Info

ID:

16333

PubChem CID:

464726

Reduced:

SN5O6C40H55 (1)

Stoich.:

AB5C6D40E55 (1)

Weight, g/mol:

733.387306

ΔHf, kcal/mol:

-256.78

Dipole, Da:

9.83

IP(EA), eV:

 -8.69(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-1-[[(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]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O

DOS

IR

Vibrations