Geometry & MOs

Info

ID:

223269

PubChem CID:

85334770

Reduced:

O19N20C60H96 (1)

Stoich.:

A19B20C60D96 (1)

Weight, g/mol:

1402.927557

ΔHf, kcal/mol:

-682.27

Dipole, Da:

19.79

IP(EA), eV:

 -7.84(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[2-[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]propanoylamino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC3=CN=CN3)N

DOS

IR

Vibrations