Geometry & MOs

Info

ID:

84782

PubChem CID:

49869850

Reduced:

O8N9C44H57 (1)

Stoich.:

A8B9C44D57 (1)

Weight, g/mol:

856.36903

ΔHf, kcal/mol:

-294.82

Dipole, Da:

2.42

IP(EA), eV:

 -8.88(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-sulfamoylpiperazin-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)[C@@H]6CN(CN6C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)OC(C)(C)C)NC(=O)OC

DOS

IR

Vibrations