Geometry & MOs

Info

ID:

223931

PubChem CID:

85335793

Reduced:

N3O11C39H55 (1)

Stoich.:

A3B11C39D55 (1)

Weight, g/mol:

743.403835

ΔHf, kcal/mol:

-449.47

Dipole, Da:

2.05

IP(EA), eV:

 -9.07(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[1-[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)C)COC(=O)NC3=CC=C(C=C3)C#N

DOS

IR

Vibrations