Geometry & MOs

Info

ID:

16616

PubChem CID:

473890

Reduced:

O6N7C35H55 (1)

Stoich.:

A6B7C35D55 (1)

Weight, g/mol:

669.421383

ΔHf, kcal/mol:

-286.09

Dipole, Da:

1.91

IP(EA), eV:

 -9.61(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CO)O)C(C)C

DOS

IR

Vibrations