Geometry & MOs

Info

ID:

434544

PubChem CID:

135175152

Reduced:

ClFSN7O10C58H65 (1)

Stoich.:

ABCD7E10F58G65 (1)

Weight, g/mol:

598.12494

ΔHf, kcal/mol:

-302.72

Dipole, Da:

3.55

IP(EA), eV:

 -8.63(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCC4=CC=C(O4)C5=CC6=C(C=C5)N=CN=C6NC7=CC(=C(C=C7)OCC8=CC(=CC=C8)F)Cl

DOS

IR

Vibrations