Geometry & MOs

Info

ID:

325780

PubChem CID:

126684925

Reduced:

O6N10C59H64 (1)

Stoich.:

A6B10C59D64 (1)

Weight, g/mol:

900.407129

ΔHf, kcal/mol:

-94.36

Dipole, Da:

8.33

IP(EA), eV:

 -8.72(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-cyano-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@H](CC#N)NC(=O)OC)C=C2)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](CC#N)NC(=O)OC

DOS

IR

Vibrations