Geometry & MOs

Info

ID:

297105

PubChem CID:

117609071

Reduced:

F4N10O10C59H72 (1)

Stoich.:

A4B10C10D59E72 (1)

Weight, g/mol:

838.387697

ΔHf, kcal/mol:

-547.71

Dipole, Da:

5.72

IP(EA), eV:

 -8.58(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3R,4R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-2,2-dimethyl-4-oxobutyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N(C[C@@H]1CN(C[C@@H]1F)C(=O)OCC2=CC=C(C=C2)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCOC3=CC(=C(C=C3)C=O)N)[C@@H](C4=NC(=CN4CC5=CC(=CC=C5)F)C6=C(C=CC(=C6)F)F)C(C)(C)C)O

DOS

IR

Vibrations