Geometry & MOs

Info

ID:

215568

PubChem CID:

85084917

Reduced:

O2P2Se2N4F12H38C39 (1)

Stoich.:

A2B2C2D4E12F38G39 (1)

Weight, g/mol:

1043.566484

ΔHf, kcal/mol:

-642.01

Dipole, Da:

2.81

IP(EA), eV:

 -8.94(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[3-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(COP1(=[Se])N(C(C(N1C)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=CC=C3)C(F)(F)F)C)OP4(=[Se])N(C(C(N4C)C5=CC(=CC=C5)C(F)(F)F)C6=CC(=CC=C6)C(F)(F)F)C

DOS

IR

Vibrations