Geometry & MOs

Info

ID:

322625

PubChem CID:

126670687

Reduced:

O4N7C39H43 (1)

Stoich.:

A4B7C39D43 (1)

Weight, g/mol:

661.283509

ΔHf, kcal/mol:

-57.18

Dipole, Da:

3.13

IP(EA), eV:

 -8.5(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-phenylsulfanyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-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)[C@@H]6CCCN6)OC7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations