Geometry & MOs

Info

ID:	432000
PubChem CID:	135172128
Reduced:	O3N5C23H31 (1)
Stoich.:	A3B5C23D31 (1)
Weight, g/mol:	443.253255
ΔH_f, kcal/mol:	-69.32
Dipole, Da:	8.39
IP(EA), eV:	-8.7(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-carbamoyl-1H-imidazol-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NC=C(N3)C#N

DOS

IR

Vibrations