Geometry & MOs

Info

ID:

215543

PubChem CID:

85084887

Reduced:

PN2O8C23H47 (2)

Stoich.:

AB2C8D23E47 (2)

Weight, g/mol:

1018.571235

ΔHf, kcal/mol:

-962.32

Dipole, Da:

32.97

IP(EA), eV:

 -8.44(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[2-[[2-[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(CO3)O)O)O)O)O

DOS

IR

Vibrations