Geometry & MOs

Info

ID:

82282

PubChem CID:

49855844

Reduced:

O3N4H23C25 (2)

Stoich.:

A3B4C23D25 (2)

Weight, g/mol:

852.411152

ΔHf, kcal/mol:

-45.11

Dipole, Da:

4.27

IP(EA), eV:

 -8.71(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[2-[(2R)-2-[6-[4-[2-[(2S)-1-[2-(7-azabicyclo[2.2.1]heptan-7-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@H](C1=CC=CC=C1)C(=O)N2[C@H]3C[C@H]3C[C@H]2C4=NC5=C(N4)C=C(C=C5)C6=CC=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@H]9C[C@H]1C[C@H]1N9C(=O)C(C1=CC=CC=C1)NC(=O)OC

DOS

IR

Vibrations