Geometry & MOs

Info

ID:

48754

PubChem CID:

11528297

Reduced:

N5O35C61H87 (1)

Stoich.:

A5B35C61D87 (1)

Weight, g/mol:

1453.554277

ΔHf, kcal/mol:

-1471.06

Dipole, Da:

21.85

IP(EA), eV:

 -8.99(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[(2-amino-2-oxoethyl)-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-(2-phenylethylamino)acetyl]amino]acetyl]-(4-phosphonobutyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2[C@H]([C@H](O[C@H]([C@@H]2O)OC3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC4[C@H]([C@H]([C@@H]([C@@H](O4)OCC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)NC(=O)C)OC8[C@H]([C@@H]([C@@H]([C@@H](O8)CO)O)OC9[C@H]([C@@H]([C@H]([C@@H](O9)NC(=O)C)O)O)CO)O)O)CO)CO)O)CO)O)O

DOS

IR

Vibrations