Geometry & MOs

Info

ID:

299586

PubChem CID:

117688051

Reduced:

N4O4C23H25 (2)

Stoich.:

A4B4C23D25 (2)

Weight, g/mol:

774.385331

ΔHf, kcal/mol:

-164.84

Dipole, Da:

7.09

IP(EA), eV:

 -8.96(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(3S,5R)-3-[5-[4-[(E)-2-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1COCCC1[C@H](C(=O)N2[C@@H](C[C@@H]3C2C3)C4=NC=C(N4)C5=CC=CC(=C5)C#CC6=CC(=CC=C6)C7=CN=C(N7)[C@@H]8C[C@H]9CC9N8C(=O)[C@@H](C1CCOCC1)NC(=O)O)NC(=O)O

DOS

IR

Vibrations