Geometry & MOs

Info

ID:

83112

PubChem CID:

49857159

Reduced:

O11N16C49H70 (1)

Stoich.:

A11B16C49D70 (1)

Weight, g/mol:

550.464424

ΔHf, kcal/mol:

-454.15

Dipole, Da:

9.88

IP(EA), eV:

 -8.35(-0.17)

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)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-4,4-dimethylpentanoyl]-6,6-dimethyl-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)CCC(=O)N)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)O

DOS

IR

Vibrations