Geometry & MOs

Info

ID:

16696

PubChem CID:

475179

Reduced:

ClN3O5C28H36 (1)

Stoich.:

AB3C5D28E36 (1)

Weight, g/mol:

529.234349

ΔHf, kcal/mol:

-229.97

Dipole, Da:

7.28

IP(EA), eV:

 -8.94(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)N2C[C@H](C[C@H]2C(=O)NC(C)(C)C)Cl)O)NC(=O)C3=C(C(=CC=C3)O)C

DOS

IR

Vibrations