Geometry & MOs

Info

ID:

16423

PubChem CID:

468382

Reduced:

N5O6C35H39 (1)

Stoich.:

A5B6C35D39 (1)

Weight, g/mol:

625.290034

ΔHf, kcal/mol:

-174.08

Dipole, Da:

8.27

IP(EA), eV:

 -9.13(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-oxidoquinolin-1-ium-2-carbonyl)amino]butanediamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1=CC=CC=C1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=[N+](C4=CC=CC=C4C=C3)[O-])O

DOS

IR

Vibrations