Geometry & MOs

Info

ID:

128359

PubChem CID:

51041135

Reduced:

O3N4C22H26 (2)

Stoich.:

A3B4C22D26 (2)

Weight, g/mol:

816.432282

ΔHf, kcal/mol:

-193.46

Dipole, Da:

3.25

IP(EA), eV:

 -8.47(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-[(1R,2S)-2-(methoxycarbonylamino)cyclohexanecarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H]1CCC[C@H]1C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)[C@H]7[C@H]8CC[C@@H](C8)N7C(=O)[C@H]9CCC[C@@H]9NC(=O)OC

DOS

IR

Vibrations