Geometry & MOs

Info

ID:

190023

PubChem CID:

77943375

Reduced:

O6N9C48H59 (1)

Stoich.:

A6B9C48D59 (1)

Weight, g/mol:

819.479566

ΔHf, kcal/mol:

-180.72

Dipole, Da:

4.13

IP(EA), eV:

 -8.86(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CCC(CC3)(C)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC)NC(=O)N8CCC(=O)CC8

DOS

IR

Vibrations