Geometry & MOs

Info

ID:

128358

PubChem CID:

51041134

Reduced:

O3N4C22H26 (2)

Stoich.:

A3B4C22D26 (2)

Weight, g/mol:

788.400981

ΔHf, kcal/mol:

-186.64

Dipole, Da:

2.53

IP(EA), eV:

 -8.67(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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