Geometry & MOs

Info

ID:

178851

PubChem CID:

76389672

Reduced:

F5N7O14C41H50 (1)

Stoich.:

A5B7C14D41E50 (1)

Weight, g/mol:

861.412

ΔHf, kcal/mol:

-856.71

Dipole, Da:

9.84

IP(EA), eV:

 -9.27(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[2-[[2-[[2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=C(C(=C(C(=C1F)F)F)F)F)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C

DOS

IR

Vibrations