Geometry & MOs

Info

ID:

82264

PubChem CID:

49855822

Reduced:

SF2N5O9C39H51 (1)

Stoich.:

AB2C5D9E39F51 (1)

Weight, g/mol:

552.476978

ΔHf, kcal/mol:

-437.06

Dipole, Da:

5.1

IP(EA), eV:

 -9.2(-0.94)

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)-6,6-dimethyl-3-[(2S)-5,5,5-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-4,4-bis(trideuteriomethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2(CC2)C)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OCC(OC/C=C/C(C5=CC6=CC=CC=C6N=C5O4)(F)F)(C)C)C(C)(C)C

DOS

IR

Vibrations