Geometry & MOs

Info

ID:

15840

PubChem CID:

453377

Reduced:

N7O7C49H55 (1)

Stoich.:

A7B7C49D55 (1)

Weight, g/mol:

853.416297

ΔHf, kcal/mol:

-122.92

Dipole, Da:

12.08

IP(EA), eV:

 -7.6(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R,5S)-2-benzyl-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]-6-phenylhexanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC6=CC=CC=C65)O)O

DOS

IR

Vibrations