Geometry & MOs

Info

ID:

325868

PubChem CID:

126685349

Reduced:

ClSF3N5O5C34H37 (1)

Stoich.:

ABC3D5E5F34G37 (1)

Weight, g/mol:

586.298905

ΔHf, kcal/mol:

-266.26

Dipole, Da:

10.08

IP(EA), eV:

 -9.17(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1=NC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C)NC(=O)OC)(F)F

DOS

IR

Vibrations