Geometry & MOs

Info

ID:

190650

PubChem CID:

78036073

Reduced:

N8O8C41H50 (1)

Stoich.:

A8B8C41D50 (1)

Weight, g/mol:

804.338381

ΔHf, kcal/mol:

-218.82

Dipole, Da:

6.63

IP(EA), eV:

 -8.7(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

Drug info:

PubChemData

Smile

CCOC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C#CC5=CN=C(N5)C6CCCN6C(=O)C(C(C)OC)NC(=O)OC)N(C)C(=O)O

DOS

IR

Vibrations