Geometry & MOs

Info

ID:

297111

PubChem CID:

117609232

Reduced:

F4N11O11C60H75 (1)

Stoich.:

A4B11C11D60E75 (1)

Weight, g/mol:

892.398262

ΔHf, kcal/mol:

-602.32

Dipole, Da:

9.34

IP(EA), eV:

 -8.88(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3R,4R)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]morpholine-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](CO)NC(=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)CCCCCN3C(=O)C=CC3=O)[C@H](C4CCOCC4)C5=NC(=CN5CC6=CC(=CC=C6)F)C7=C(C=CC(=C7)F)F

DOS

IR

Vibrations