Geometry & MOs

Info

ID:

82899

PubChem CID:

49856764

Reduced:

O9N18C50H70 (1)

Stoich.:

A9B18C50D70 (1)

Weight, g/mol:

549.458148

ΔHf, kcal/mol:

-215.26

Dipole, Da:

9.32

IP(EA), eV:

 -8.48(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-2-deuterio-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-5,5,5-trideuterio-4,4-bis(trideuteriomethyl)pentanoyl]-6,6-bis(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

DOS

IR

Vibrations