Geometry & MOs

Info

ID:	82577
PubChem CID:	49856203
Reduced:	SF2N5O10C38H45 (1)
Stoich.:	AB2C5D10E38F45 (1)
Weight, g/mol:	549.458148
ΔH_f, kcal/mol:	-410.23
Dipole, Da:	10.39
IP(EA), eV:	-9.84(-1.56)
Spin(S_z, 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-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-4,4-dimethylpentanoyl]-6,6-bis(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OC5CC5OC/C=C/C(C6=CC7=CC=CC=C7N=C6O4)(F)F)C8CCOCC8

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OC5CC5OC/C=C/C(C6=CC7=CC=CC=C7N=C6O4)(F)F)C8CCOCC8

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):