Geometry & MOs

Info

ID:	302423
PubChem CID:	124361681
Reduced:	N3O5C25H33 (1)
Stoich.:	A3B5C25D33 (1)
Weight, g/mol:	465.262757
ΔH_f, kcal/mol:	-204.58
Dipole, Da:	2.55
IP(EA), eV:	-9.28(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[[(2R)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)NCC1=CC=CO1)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)OC(C)(C)C

DOS

IR

Vibrations