Geometry & MOs

Info

ID:

226559

PubChem CID:

87544094

Reduced:

N3O5C27H33 (2)

Stoich.:

A3B5C27D33 (2)

Weight, g/mol:

956.468392

ΔHf, kcal/mol:

-313.51

Dipole, Da:

1.78

IP(EA), eV:

 -9.34(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3S)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-N'-[(2S,3S)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1R)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2,3-dimethoxybutanediamide

Drug info:

PubChemData

Smile

CC1(C[C@H](C2=C(C1=O)C=CC(=C2)OC)NC[C@H]([C@H](CC3=CC(=CC=C3)C#N)NC(=O)COC)O)C.CC1(C[C@@H](C2=C(C1=O)C=CC(=C2)OC)NC[C@H]([C@H](CC3=CC(=CC=C3)C#N)NC(=O)COC)O)C

DOS

IR

Vibrations