Geometry & MOs

Info

ID:

320052

PubChem CID:

126658102

Reduced:

FON5H18C21 (1)

Stoich.:

ABC5D18E21 (1)

Weight, g/mol:

1077.597082

ΔHf, kcal/mol:

34.83

Dipole, Da:

5.27

IP(EA), eV:

 -9.2(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[5-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)C2=CC3C(C=C2)C(=CN=C3N)C(=O)NCC4=NC=CN=C4

DOS

IR

Vibrations