Geometry & MOs

Info

ID:

222687

PubChem CID:

85320203

Reduced:

NO6C46H53 (1)

Stoich.:

AB6C46D53 (1)

Weight, g/mol:

851.454139

ΔHf, kcal/mol:

-114.75

Dipole, Da:

2.09

IP(EA), eV:

 -9.28(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[3-(1-benzylimidazol-4-yl)-2-[[3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CCC(CC1C(=O)C23C(CCCC2(CC(C1(C)C)(O3)COCC4=CC=CC=C4)C)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)[N+](=O)[O-]

DOS

IR

Vibrations