Geometry & MOs

Info

ID:

16697

PubChem CID:

475199

Reduced:

ClFN3O5C27H33 (1)

Stoich.:

ABC3D5E27F33 (1)

Weight, g/mol:

533.209277

ΔHf, kcal/mol:

-270.75

Dipole, Da:

8.34

IP(EA), eV:

 -9.67(-0.93)

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-phenylbutanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations