Geometry & MOs

Info

ID:

223161

PubChem CID:

85334615

Reduced:

O13N17C60H87 (1)

Stoich.:

A13B17C60D87 (1)

Weight, g/mol:

1253.65591

ΔHf, kcal/mol:

-556.12

Dipole, Da:

4.84

IP(EA), eV:

 -9.34(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[1-[[1-[[1-[[5-[4-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]butylamino]-5-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-[5-(diaminomethylideneamino)pentanoylamino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CN=CN4)N

DOS

IR

Vibrations