Geometry & MOs

Info

ID:

48733

PubChem CID:

11528276

Reduced:

NaSI2F5N7O11H46C49 (1)

Stoich.:

ABC2D5E7F11G46H49 (1)

Weight, g/mol:

1317.675108

ΔHf, kcal/mol:

-504.72

Dipole, Da:

15.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.905546

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I.CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC.C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F.[Na+]

DOS

IR

Vibrations