Geometry & MOs

Info

ID:

15841

PubChem CID:

453378

Reduced:

N7O7C49H67 (1)

Stoich.:

A7B7C49D67 (1)

Weight, g/mol:

865.510198

ΔHf, kcal/mol:

-247.09

Dipole, Da:

5.62

IP(EA), eV:

 -8.46(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S)-6-cyclohexyl-2-(cyclohexylmethyl)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]hexanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2CCCCC2)[C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC6=CC=CC=C65)O)O

DOS

IR

Vibrations