Geometry & MOs

Info

ID:

322473

PubChem CID:

126670230

Reduced:

O3N4C24H25 (2)

Stoich.:

A3B4C24D25 (2)

Weight, g/mol:

820.369681

ΔHf, kcal/mol:

-58.42

Dipole, Da:

5.39

IP(EA), eV:

 -8.6(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C=CC(=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)C#CC#CC5=CN=C(N5)C6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations