Geometry & MOs

Info

ID:

223049

PubChem CID:

85334262

Reduced:

N8O19C47H66 (1)

Stoich.:

A8B19C47D66 (1)

Weight, g/mol:

1050.589587

ΔHf, kcal/mol:

-764.97

Dipole, Da:

6.84

IP(EA), eV:

 -9.37(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C

DOS

IR

Vibrations