Geometry & MOs

Info

ID:

215589

PubChem CID:

85084950

Reduced:

O12C25H41 (2)

Stoich.:

A12B25C41 (2)

Weight, g/mol:

1067.645128

ΔHf, kcal/mol:

-1131.92

Dipole, Da:

7.9

IP(EA), eV:

 -9.68(0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)O)C)OC1

DOS

IR

Vibrations