Geometry & MOs

Info

ID:

320122

PubChem CID:

126658339

Reduced:

O3F4N6C36H38 (1)

Stoich.:

A3B4C6D36E38 (1)

Weight, g/mol:

893.458831

ΔHf, kcal/mol:

-232.46

Dipole, Da:

4.08

IP(EA), eV:

 -8.43(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)NCC(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CCCN4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC(=C(C=C7)F)F)F

DOS

IR

Vibrations