Geometry & MOs

Info

ID:

214882

PubChem CID:

85083792

Reduced:

SN2O9H32C33 (1)

Stoich.:

AB2C9D32E33 (1)

Weight, g/mol:

632.289323

ΔHf, kcal/mol:

-305.23

Dipole, Da:

10.63

IP(EA), eV:

 -8.57(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[5-(diaminomethylideneamino)-1-oxo-1-[[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCC3)C(=C(C2=S)C#N)C4=CC=CC5=CC=CC=C54)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations