Geometry & MOs

Info

ID:

181846

PubChem CID:

76802482

Reduced:

FSN4O10C34H41 (1)

Stoich.:

ABC4D10E34F41 (1)

Weight, g/mol:

569.321334

ΔHf, kcal/mol:

-404.58

Dipole, Da:

7.59

IP(EA), eV:

 -9.67(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-methyl-N-[1-oxo-1-[[5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(CN(C)C(=O)C1CCC(=O)O1)C(=O)N2CC(CC2C(=O)CC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC(=O)N5CC6=C(C5)C(=CC=C6)F

DOS

IR

Vibrations