Geometry & MOs

Info

ID:

299597

PubChem CID:

117688098

Reduced:

O3N4C22H28 (2)

Stoich.:

A3B4C22D28 (2)

Weight, g/mol:

796.369681

ΔHf, kcal/mol:

-191.37

Dipole, Da:

6.4

IP(EA), eV:

 -8.87(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]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

C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)O)C2=NC=C(N2)C3=CC=C(C=C3)[C@H]4C[C@@H]4C5=CC=C(C=C5)C6=CN=C(N6)C7CC(CN7C(=O)[C@H](C(C)C)NC(=O)OC)C

DOS

IR

Vibrations