Geometry & MOs

Info

ID:	443930
PubChem CID:	135260583
Reduced:	O2N9C27H27 (1)
Stoich.:	A2B9C27D27 (1)
Weight, g/mol:	482.217872
ΔH_f, kcal/mol:	86.94
Dipole, Da:	5.54
IP(EA), eV:	-9.42(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[4-[1-[(6-tert-butylpyridin-2-yl)methyl]triazol-4-yl]-6-(3-cyanophenyl)pyrimidin-2-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N)N5CCCC(C5)C(=O)O

DOS

IR

Vibrations