Geometry & MOs

Info

ID:

322297

PubChem CID:

126669633

Reduced:

O7N9C50H59 (1)

Stoich.:

A7B9C50D59 (1)

Weight, g/mol:

838.397788

ΔHf, kcal/mol:

-194.0

Dipole, Da:

6.6

IP(EA), eV:

 -8.59(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCCCN(CC1=NC=C(N1)C2=CC3=C(C=C2)N4[C@@H](OC5=C(C4=C3)C=CC(=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)C8=CC=CC=C8)C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations