Geometry & MOs

Info

ID:

17530

PubChem CID:

503183

Reduced:

N5O6C38H51 (1)

Stoich.:

A5B6C38D51 (1)

Weight, g/mol:

673.383934

ΔHf, kcal/mol:

-242.01

Dipole, Da:

4.15

IP(EA), eV:

 -9.27(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyridin-2-yloxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)OC3=CC=CC=N3)O)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations