Geometry & MOs

Info

ID:

322418

PubChem CID:

126670096

Reduced:

SO3N7C39H43 (1)

Stoich.:

AB3C7D39E43 (1)

Weight, g/mol:

611.358388

ΔHf, kcal/mol:

-22.44

Dipole, Da:

1.55

IP(EA), eV:

 -8.6(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[(E)-5-[1-[[amino-[(2S)-pyrrolidin-2-yl]methylidene]amino]ethyl]-6-phenyloct-6-en-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6)SC7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations