Geometry & MOs

Info

ID:

81977

PubChem CID:

49855431

Reduced:

SF2N5O9C34H41 (1)

Stoich.:

AB2C5D9E34F41 (1)

Weight, g/mol:

565.558575

ΔHf, kcal/mol:

-398.75

Dipole, Da:

10.96

IP(EA), eV:

 -9.93(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1COC2=CC=CC(=C2)C3=C(N=CC=C3)OC4C[C@H](N(C4)C(=O)[C@@H](NC(=O)O1)C(C)(C)C)C(=O)NC5(C[C@H]5C(F)F)C(=O)NS(=O)(=O)C6CC6

DOS

IR

Vibrations