Geometry & MOs

Info

ID:

230630

PubChem CID:

87571525

Reduced:

F2S2N3O5H21C25 (1)

Stoich.:

A2B2C3D5E21F25 (1)

Weight, g/mol:

967.459225

ΔHf, kcal/mol:

-174.6

Dipole, Da:

6.11

IP(EA), eV:

 -9.44(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2S,5S)-5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-[4-(6-morpholin-4-ylpyridin-3-yl)phenyl]pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

Drug info:

PubChemData

Smile

C1COCCC1S(=O)(=O)C2=CC=C(C=C2)C(C(=O)NC3=NC4=C(S3)N=CC=C4)OC5=C(C=C(C=C5)F)F

DOS

IR

Vibrations