Geometry & MOs

Info

ID:

442826

PubChem CID:

135256449

Reduced:

O3N9C29H31 (1)

Stoich.:

A3B9C29D31 (1)

Weight, g/mol:

544.26857

ΔHf, kcal/mol:

36.15

Dipole, Da:

10.3

IP(EA), eV:

 -9.03(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]quinolin-2-yl]but-3-enyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(CNC1=NC(=CC(=N1)C2=CN(N=N2)CC3=NC(=CC=C3)N4CCCC4C(=O)OC)C5=CC=CC(=C5)C#N)O

DOS

IR

Vibrations