Geometry & MOs

Info

ID:

223087

PubChem CID:

85334494

Reduced:

N13O14C55H87 (1)

Stoich.:

A13B14C55D87 (1)

Weight, g/mol:

1153.707059

ΔHf, kcal/mol:

-670.61

Dipole, Da:

17.42

IP(EA), eV:

 -8.9(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N

DOS

IR

Vibrations