Geometry & MOs

Info

ID:

322788

PubChem CID:

126671127

Reduced:

O3N7C37H49 (1)

Stoich.:

A3B7C37D49 (1)

Weight, g/mol:

643.327088

ΔHf, kcal/mol:

9.68

Dipole, Da:

6.4

IP(EA), eV:

 -8.85(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-methyl-5-phenyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=NC(C)(C#CC#CC2=CN=C(N2)[C@@H]3CCCN3)C(=C)C4=CC=C(C=C4)C(C)(C)C)N)NC(=O)OC

DOS

IR

Vibrations