Geometry & MOs

Info

ID:

317897

PubChem CID:

126647232

Reduced:

FCl2O6N8C47H49 (1)

Stoich.:

AB2C6D8E47F49 (1)

Weight, g/mol:

838.360259

ΔHf, kcal/mol:

-178.72

Dipole, Da:

8.81

IP(EA), eV:

 -8.99(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C(=C3)F)C#CC#CC4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)C7=CC=CC=C7)NC(=O)OC.Cl.Cl

DOS

IR

Vibrations