Geometry & MOs

Info

ID:

84801

PubChem CID:

49869988

Reduced:

O3N4C21H26 (2)

Stoich.:

A3B4C21D26 (2)

Weight, g/mol:

817.358131

ΔHf, kcal/mol:

-191.65

Dipole, Da:

5.77

IP(EA), eV:

 -8.48(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6[C@@H]7CC[C@H](C7)N6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations