Geometry & MOs

Info

ID:

113942

PubChem CID:

50465401

Reduced:

ClO5N6C41H43 (1)

Stoich.:

AB5C6D41E43 (1)

Weight, g/mol:

700.313996

ΔHf, kcal/mol:

-148.27

Dipole, Da:

4.21

IP(EA), eV:

 -8.57(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-chloro-3-(2-methylpropanoylamino)phenyl]-1-[1-[2-[2-methyl-3-[(2-methylphenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C2=C(C(=CC=C2)NC(=O)CN3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=CC(=C(C=C5)Cl)NC(=O)C6=CC=CC=C6)C

DOS

IR

Vibrations