Geometry & MOs

Info

ID:

84914

PubChem CID:

49870649

Reduced:

N7O7C39H51 (1)

Stoich.:

A7B7C39D51 (1)

Weight, g/mol:

738.385331

ΔHf, kcal/mol:

-277.35

Dipole, Da:

5.19

IP(EA), eV:

 -8.83(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations