Geometry & MOs

Info

ID:

223105

PubChem CID:

85334516

Reduced:

N7O18C59H75 (1)

Stoich.:

A7B18C59D75 (1)

Weight, g/mol:

1169.665589

ΔHf, kcal/mol:

-754.54

Dipole, Da:

18.39

IP(EA), eV:

 -8.43(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[6-amino-2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C7CCCN7C(=O)CNC(=O)C)O

DOS

IR

Vibrations