Geometry & MOs

Info

ID:

325889

PubChem CID:

126685445

Reduced:

ClSN6O6C34H45 (1)

Stoich.:

ABC6D6E34F45 (1)

Weight, g/mol:

622.260075

ΔHf, kcal/mol:

-188.14

Dipole, Da:

3.8

IP(EA), eV:

 -8.95(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H](N2C[C@H]1CCCS2(=O)=O)CCC3=CC=CC=C3NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)N=[N+]=[N-]

DOS

IR

Vibrations