Geometry & MOs

Info

ID:

215484

PubChem CID:

85084805

Reduced:

N5O11C54H55 (1)

Stoich.:

A5B11C54D55 (1)

Weight, g/mol:

949.534515

ΔHf, kcal/mol:

-317.91

Dipole, Da:

9.89

IP(EA), eV:

 -8.94(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)OCC1=CC=CC=C1)NC(=O)C(CCCN(C(=NC(=O)OCC2=CC=CC=C2)N)C(=O)OCC3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O

DOS

IR

Vibrations