Geometry & MOs

Info

ID:

17529

PubChem CID:

503182

Reduced:

N5O7C38H49 (1)

Stoich.:

A5B7C38D49 (1)

Weight, g/mol:

687.363199

ΔHf, kcal/mol:

-277.97

Dipole, Da:

3.89

IP(EA), eV:

 -8.93(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)OC4=CC=CC=C4

DOS

IR

Vibrations