Geometry & MOs

Info

ID:

325857

PubChem CID:

126685318

Reduced:

ClSF4N4O4C40H47 (1)

Stoich.:

ABC4D4E4F40G47 (1)

Weight, g/mol:

628.264331

ΔHf, kcal/mol:

-285.32

Dipole, Da:

12.62

IP(EA), eV:

 -8.85(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-N-[2-[2-[(6R)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanamide

Drug info:

PubChemData

Smile

CC(CCC1=C(C=CC=C1F)NC(=O)[C@H]([C@@H](C2=CC=C(C=C2)Cl)C3=CN=C(C=C3)C(F)(F)F)NC(=O)OC)NCC#CC(CCCS(=O)C)C(C)C(=C)C

DOS

IR

Vibrations