Geometry & MOs

Info

ID:

16698

PubChem CID:

475202

Reduced:

ClN3F4O5C28H32 (1)

Stoich.:

AB3C4D5E28F32 (1)

Weight, g/mol:

601.196662

ΔHf, kcal/mol:

-432.02

Dipole, Da:

1.55

IP(EA), eV:

 -9.4(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-fluoro-3-hydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1O)F)C(=O)N[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

DOS

IR

Vibrations