Geometry & MOs

Info

ID:

191885

PubChem CID:

78197756

Reduced:

S2N6O14C27H44 (1)

Stoich.:

A2B6C14D27E44 (1)

Weight, g/mol:

778.287728

ΔHf, kcal/mol:

-657.19

Dipole, Da:

8.2

IP(EA), eV:

 -9.03(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)CS)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations