Geometry & MOs

Info

ID:

322790

PubChem CID:

126671130

Reduced:

FO3N7C35H42 (1)

Stoich.:

AB3C7D35E42 (1)

Weight, g/mol:

659.358388

ΔHf, kcal/mol:

-18.08

Dipole, Da:

9.8

IP(EA), eV:

 -8.18(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(2S)-2-[N'-[3-methyl-2-(3-phenylphenyl)-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]hept-1-en-4,6-diyn-3-yl]carbamimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=N/C(=C\C=C/CCC2=CC=CC=C2F)/C#CC#CC3=CN=C(N3)[C@@H]4CCCN4)N)NC(=O)OC

DOS

IR

Vibrations