Geometry & MOs

Info

ID:

321007

PubChem CID:

126664398

Reduced:

ClSN5O7C38H52 (1)

Stoich.:

ABC5D7E38F52 (1)

Weight, g/mol:

606.244283

ΔHf, kcal/mol:

-269.44

Dipole, Da:

4.36

IP(EA), eV:

 -9.23(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[2-[2-[(5R,8S)-2,2-dioxo-2lambda6-thia-1,6-diazabicyclo[3.3.1]nonan-8-yl]ethyl]-3-fluorophenyl]propanamide

Drug info:

PubChemData

Smile

COC(=O)N[C@H]([C@H](C1CCN(CC1)C(=O)OCC2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(=O)N[C@H]4CCC[C@@H]4CC[C@H]5CN[C@@H]6CCCS(=O)(=O)N5C6

DOS

IR

Vibrations