Geometry & MOs

Info

ID:

231484

PubChem CID:

87573865

Reduced:

ClN2O3C25H43 (1)

Stoich.:

AB2C3D25E43 (1)

Weight, g/mol:

957.493502

ΔHf, kcal/mol:

-174.23

Dipole, Da:

1.97

IP(EA), eV:

 -9.48(0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S)-2-[5-[4-[(3R,5R)-4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiomorpholin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2O)CCC4([C@@]3(CC/C(=N\O[C@@H]5CCNC5)/C4(C)C)C)O.Cl

DOS

IR

Vibrations