Geometry & MOs

Info

ID:

231453

PubChem CID:

87573761

Reduced:

ClN2O3C21H25 (1)

Stoich.:

AB2C3D21E25 (1)

Weight, g/mol:

899.505781

ΔHf, kcal/mol:

-80.02

Dipole, Da:

5.0

IP(EA), eV:

 -9.33(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)N(CC1(CC1)COC2=CC(=C(N=C2)Cl)C3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations