Geometry & MOs

Info

ID:

299575

PubChem CID:

117688003

Reduced:

N8O8C47H54 (1)

Stoich.:

A8B8C47D54 (1)

Weight, g/mol:

918.368773

ΔHf, kcal/mol:

-202.71

Dipole, Da:

4.4

IP(EA), eV:

 -9.14(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

Drug info:

PubChemData

Smile

C1COCCC1[C@@H](C(=O)N2[C@@H]3C[C@@H]3C[C@H]2C4=NC=C(N4)C5=CC=C(C=C5)[C@@H]6C[C@H]6C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9C[C@H]1C[C@H]1N9C(=O)[C@H](C1CCOCC1)NC(=O)O)NC(=O)O

DOS

IR

Vibrations