Geometry & MOs

Info

ID:

321084

PubChem CID:

126664662

Reduced:

SF4O5N6C35H38 (1)

Stoich.:

AB4C5D6E35F38 (1)

Weight, g/mol:

580.289483

ΔHf, kcal/mol:

-288.52

Dipole, Da:

4.86

IP(EA), eV:

 -9.67(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R)-2-amino-N-[2-[2-[(6R)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-4-methoxy-5-methylhexanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H](N2C[C@H]1CCCS2(=O)=O)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@@H](C4=CC=C(C=C4)F)C5=CC(=CC(=C5)F)F)N=[N+]=[N-]

DOS

IR

Vibrations