Geometry & MOs

Info

ID:

223309

PubChem CID:

85334839

Reduced:

LuSO17N18C64H100 (1)

Stoich.:

ABC17D18E64F100 (1)

Weight, g/mol:

1606.67895

ΔHf, kcal/mol:

-660.54

Dipole, Da:

9.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.003532

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[1-[[1-[2-[[1-[[5-amino-1-[2-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CCCCNC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O.[Lu]

DOS

IR

Vibrations