Geometry & MOs

Info

ID:

440139

PubChem CID:

135230039

Reduced:

F4N7O10H49C50 (1)

Stoich.:

A4B7C10D49E50 (1)

Weight, g/mol:

604.348792

ΔHf, kcal/mol:

-523.42

Dipole, Da:

9.47

IP(EA), eV:

 -9.36(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)pyridin-3-yl]phenyl]-2-[[1-(2,2,4,4,5-pentamethylhexyl)cyclopentanecarbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C(=O)N1C)C)C2=CC=C(C=C2)C[C@@H](C(=O)OC)NC(=O)C3=C(C=C(C=C3F)CNCC4=CC(=C(C(=C4)F)C(=O)NC(CC5=CC=C(C=C5)C6=C(N(C(=O)N(C6=O)C)C)C)C(=O)OC)F)F

DOS

IR

Vibrations