Geometry & MOs

Info

ID:

180616

PubChem CID:

76660861

Reduced:

Cs2N2O10H60C65 (1)

Stoich.:

A2B2C10D60E65 (1)

Weight, g/mol:

782.411546

ΔHf, kcal/mol:

-271.47

Dipole, Da:

31.34

IP(EA), eV:

 -8.01(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[2-[5-[3-[4-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C3=C(C2(C4=C[C-]=C(C=C4)OCOCCCCOCCO)C5=CC(=C(C=C5)OCCOCCOCCOC)C(=O)[O-])C=C(C=C3)C6=CC7=C(C=C6)C8=C(C79C1=C(C2=C9C=CC=N2)N=CC=C1)C=C(C=C8)C.[Cs+].[Cs+]

DOS

IR

Vibrations