Geometry & MOs

Info

ID:

322479

PubChem CID:

126670238

Reduced:

O6N8C47H48 (1)

Stoich.:

A6B8C47D48 (1)

Weight, g/mol:

849.39623

ΔHf, kcal/mol:

-40.26

Dipole, Da:

5.36

IP(EA), eV:

 -8.79(-1.16)

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-(N-methylanilino)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCCC1C2=NC=C(N2)C#CC#CC3=C(C=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations