Geometry & MOs

Info

ID:

415853

PubChem CID:

135088855

Reduced:

N5O6C39H49 (1)

Stoich.:

A5B6C39D49 (1)

Weight, g/mol:

758.411546

ΔHf, kcal/mol:

-224.5

Dipole, Da:

6.07

IP(EA), eV:

 -8.94(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3-(2-ethylbenzimidazol-1-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3=CC=CC=C3C4=CC=CC=C4)C(C)C

DOS

IR

Vibrations