Geometry & MOs

Info

ID:

320986

PubChem CID:

126664347

Reduced:

ClSF2N4O6C30H39 (1)

Stoich.:

ABC2D4E6F30G39 (1)

Weight, g/mol:

704.265554

ΔHf, kcal/mol:

-306.45

Dipole, Da:

1.42

IP(EA), eV:

 -8.57(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (6R,9S)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

Drug info:

PubChemData

Smile

C1C[C@@H]2CN([C@H](CN2)CCC3=C(C=C(C=C3F)F)NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations