Geometry & MOs

Info

ID:

100611

PubChem CID:

50063130

Reduced:

F3O5N6C39H39 (1)

Stoich.:

A3B5C6D39E39 (1)

Weight, g/mol:

651.300302

ΔHf, kcal/mol:

-272.73

Dipole, Da:

6.15

IP(EA), eV:

 -8.9(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC=C2F)F)NC(=O)CNC(=O)C3CCN(CC3)C(C)C(=O)NC4=C(C=CC(=C4)C(=O)NC5=CC=C(C=C5)F)C

DOS

IR

Vibrations