Geometry & MOs

Info

ID:

223186

PubChem CID:

85334653

Reduced:

LuN12O17C50H68 (1)

Stoich.:

AB12C17D50E68 (1)

Weight, g/mol:

1285.582647

ΔHf, kcal/mol:

-576.17

Dipole, Da:

5.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.003373

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[4-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CN(CC1=NC2=CC=CC=C2N1)C(=O)C3=CC4=C(C=C3)NC(C(=O)N(C4)CCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Lu]

DOS

IR

Vibrations