Geometry & MOs

Info

ID:

82719

PubChem CID:

49856392

Reduced:

O5N7C25H34 (2)

Stoich.:

A5B7C25D34 (2)

Weight, g/mol:

557.508362

ΔHf, kcal/mol:

-388.86

Dipole, Da:

6.7

IP(EA), eV:

 -8.21(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-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

CCCC[C@@H](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)O)NC(=O)C

DOS

IR

Vibrations