Geometry & MOs

Info

ID:

219342

PubChem CID:

85098833

Reduced:

NiN4O4H42C50 (1)

Stoich.:

AB4C4D42E50 (1)

Weight, g/mol:

824.422111

ΔHf, kcal/mol:

157.19

Dipole, Da:

5.57

IP(EA), eV:

 -7.47(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-[[2-[[2-(2,2-dimethylpropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2N=C(C(=C(C3=CC=C(C=C3)OCC4=CC=CC=C4)[O-])C(=NC5=CC=CC=C5N=C(C1=C(C6=CC=C(C=C6)OCC7=CC=CC=C7)[O-])C)C)C.[Ni+2]

DOS

IR

Vibrations