Geometry & MOs

Info

ID:

223137

PubChem CID:

85334571

Reduced:

O13N14C60H90 (1)

Stoich.:

A13B14C60D90 (1)

Weight, g/mol:

1219.692472

ΔHf, kcal/mol:

-610.27

Dipole, Da:

5.27

IP(EA), eV:

 -9.43(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[[1-[[6-amino-1-[[4-amino-1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N

DOS

IR

Vibrations