Geometry & MOs

Info

ID:

185480

PubChem CID:

77302690

Reduced:

O6N9C43H55 (1)

Stoich.:

A6B9C43D55 (1)

Weight, g/mol:

793.427531

ΔHf, kcal/mol:

-207.78

Dipole, Da:

5.84

IP(EA), eV:

 -8.44(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[5-[[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridin-3-yl]-methylcarbamoyl]pyridin-2-yl]-2,5-dimethylpiperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1CN(C(CN1C(=O)OC(C)(C)C)C)C2=NC=C(C=C2)C(=O)NC3=C(N=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)C

DOS

IR

Vibrations