Geometry & MOs

Info

ID:	302169
PubChem CID:	124360306
Reduced:	SN4O6C17H22 (1)
Stoich.:	AB4C6D17E22 (1)
Weight, g/mol:	411.198048
ΔH_f, kcal/mol:	-185.0
Dipole, Da:	9.54
IP(EA), eV:	-9.5(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H](C(=O)O)NC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2)C

DOS

IR

Vibrations