Geometry & MOs

Info

ID:	444980
PubChem CID:	135264150
Reduced:	FO2N3C29H32 (1)
Stoich.:	AB2C3D29E32 (1)
Weight, g/mol:	543.32094
ΔH_f, kcal/mol:	-83.92
Dipole, Da:	3.1
IP(EA), eV:	-8.82(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(N=CC=C1)C(=O)N2CCC[C@@H]([C@@H]2C3=CC(=CC=C3)F)C(=O)NC4=CC=CC(=C4)C(C)(C)C

DOS

IR

Vibrations