Geometry & MOs

Info

ID:

223103

PubChem CID:

85334513

Reduced:

O12N17C54H87 (1)

Stoich.:

A12B17C54D87 (1)

Weight, g/mol:

1168.597569

ΔHf, kcal/mol:

-549.88

Dipole, Da:

9.39

IP(EA), eV:

 -8.72(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[4-amino-2-[[1-[2-[[2-[[2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations