Geometry & MOs

Info

ID:

215573

PubChem CID:

85084922

Reduced:

F3N3O9H58C62 (1)

Stoich.:

A3B3C9D58E62 (1)

Weight, g/mol:

1045.545748

ΔHf, kcal/mol:

-390.3

Dipole, Da:

11.54

IP(EA), eV:

 -8.66(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[1-[[1-[[1-[2-[[1-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)OC(=O)CCCC(=O)OC3=CC=C(C=C3)C4C(C(=O)N4C5=CC=C(C=C5)F)CCC(C6=CC=C(C=C6)F)O)C7=CC=C(C=C7)F)C8=CC=CC=C8)C(=O)NC9=CC=CC=C9

DOS

IR

Vibrations