Geometry & MOs

Info

ID:

45145

PubChem CID:

10508373

Reduced:

N2O2C20H21 (2)

Stoich.:

A2B2C20D21 (2)

Weight, g/mol:

646.314869

ΔHf, kcal/mol:

20.36

Dipole, Da:

4.59

IP(EA), eV:

 -8.56(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C#CC#C[C@H]5CN6CC[C@H]5C[C@H]6[C@@H](C7=C8C=C(C=CC8=NC=C7)OC)O)O

DOS

IR

Vibrations