Geometry & MOs

Info

ID:

223021

PubChem CID:

85333984

Reduced:

N13O13C40H55 (1)

Stoich.:

A13B13C40D55 (1)

Weight, g/mol:

934.495276

ΔHf, kcal/mol:

-514.38

Dipole, Da:

10.72

IP(EA), eV:

 -8.55(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[1-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)O)C(=O)O)N)O

DOS

IR

Vibrations