Geometry & MOs

Info

ID:

297112

PubChem CID:

117609265

Reduced:

F3N6O9C46H55 (1)

Stoich.:

A3B6C9D46E55 (1)

Weight, g/mol:

797.372381

ΔHf, kcal/mol:

-444.22

Dipole, Da:

6.53

IP(EA), eV:

 -9.14(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl] N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]([C@H](C1)F)CN([C@H](C2CCOCC2)C3=NC(=CN3CC4=CC=CC=C4)C5=C(C=CC(=C5)F)F)C(=O)[C@@H]6CN(CCO6)C(=O)CCOCCN7C(=O)C=CC7=O

DOS

IR

Vibrations