Geometry & MOs

Info

ID:

322477

PubChem CID:

126670235

Reduced:

O3N4C24H25 (2)

Stoich.:

A3B4C24D25 (2)

Weight, g/mol:

918.45408

ΔHf, kcal/mol:

-57.97

Dipole, Da:

2.78

IP(EA), eV:

 -8.65(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C#CC#CC2=CN=C(N2)C3CCCN3C(=O)[C@@H](C4=CC=CC=C4)NC(=O)OC)C5=CC=CC=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations