Geometry & MOs

Info

ID:

230923

PubChem CID:

87572254

Reduced:

SN3O4F7H20C21 (2)

Stoich.:

AB3C4D7E20F21 (2)

Weight, g/mol:

906.491608

ΔHf, kcal/mol:

-936.87

Dipole, Da:

10.03

IP(EA), eV:

 -9.08(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(diethylamino)-3-fluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F.C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F

DOS

IR

Vibrations