Geometry & MOs

Info

ID:

97000

PubChem CID:

50026808

Reduced:

ClFO5N6C43H48 (1)

Stoich.:

ABC5D6E43F48 (1)

Weight, g/mol:

734.335875

ΔHf, kcal/mol:

-217.34

Dipole, Da:

5.04

IP(EA), eV:

 -8.76(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[4-chloro-3-(2-methylpropanoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(5-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)NC(=O)C(C(C)C)NC(=O)C3CCN(CC3)C(C)C(=O)NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)F)C)C)Cl

DOS

IR

Vibrations