Geometry & MOs

Info

ID:	82111
PubChem CID:	49855620
Reduced:	SF2N5O9C38H43 (1)
Stoich.:	AB2C5D9E38F43 (1)
Weight, g/mol:	558.514638
ΔH_f, kcal/mol:	-385.32
Dipole, Da:	10.71
IP(EA), eV:	-9.29(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

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

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4N=C3OC5C[C@H](N(C5)C(=O)[C@H](NC(=O)O1)C(C)(C)C)C(=O)NC6(C[C@H]6C(F)F)C(=O)NS(=O)(=O)C7CC7

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

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4N=C3OC5C[C@H](N(C5)C(=O)[C@H](NC(=O)O1)C(C)(C)C)C(=O)NC6(C[C@H]6C(F)F)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):