Geometry & MOs

Info

ID:

449752

PubChem CID:

135301155

Reduced:

O6N8C41H48 (1)

Stoich.:

A6B8C41D48 (1)

Weight, g/mol:

876.50103

ΔHf, kcal/mol:

-139.94

Dipole, Da:

3.02

IP(EA), eV:

 -8.71(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[(1S)-1-[6-[5-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrazin-2-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(N1)C=C(C=C2)C3=CC=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C(C(C)(C)C)NC(=O)C6(CC6)N(C)C(=O)OC)NC(=O)C7(CC7)N(C)C(=O)OC

DOS

IR

Vibrations