Geometry & MOs

Info

ID:

16903

PubChem CID:

479190

Reduced:

N7O9C49H61 (1)

Stoich.:

A7B9C49D61 (1)

Weight, g/mol:

891.453077

ΔHf, kcal/mol:

-344.89

Dipole, Da:

12.59

IP(EA), eV:

 -8.99(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[4-[2-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-oxoethoxy]phenyl]-2-aminopropanoic acid

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](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)COC6=CC=C(C=C6)C[C@@H](C(=O)O)N

DOS

IR

Vibrations