Geometry & MOs

Info

ID:

223218

PubChem CID:

85334701

Reduced:

N11O14C69H117 (1)

Stoich.:

A11B14C69D117 (1)

Weight, g/mol:

1324.60815

ΔHf, kcal/mol:

-489.89

Dipole, Da:

14.42

IP(EA), eV:

 -7.86(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-amino-2-[[6-amino-2-[[1-[2-[[2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-[[1-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC2=CC(=C(C=C2)OC)OC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

DOS

IR

Vibrations