Geometry & MOs

Info

ID:

223326

PubChem CID:

85334866

Reduced:

NS6C14H22O24 (2)

Stoich.:

AB6C14D22E24 (2)

Weight, g/mol:

1828.096825

ΔHf, kcal/mol:

-1908.27

Dipole, Da:

8.77

IP(EA), eV:

 -9.67(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[6-amino-1-[[6-amino-1-[[6-amino-1-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[2-[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1=CC(C(C(C1N(CCCCN(C2C=CC(C(C2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C3C=CC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C4C=CC(C(C4OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

DOS

IR

Vibrations