Geometry & MOs

Info

ID:

167420

PubChem CID:

74825971

Reduced:

ON3C28H40 (1)

Stoich.:

AB3C28D40 (1)

Weight, g/mol:

792.33237

ΔHf, kcal/mol:

-0.65

Dipole, Da:

5.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.138531

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[5-amino-2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CCC1(CC1C(=O)N(CC2CC[NH+](CC2)CC3=CC=CC=C3C)CC4=CN=CC=C4)CC

DOS

IR

Vibrations