Geometry & MOs

Info

ID:	47075
PubChem CID:	10529427
Reduced:	N3O7C26H35 (1)
Stoich.:	A3B7C26D35 (1)
Weight, g/mol:	501.299142
ΔH_f, kcal/mol:	-280.41
Dipole, Da:	3.68
IP(EA), eV:	-9.38(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-(1-adamantyl)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OC)NC1=C(C=CC(=C1NC(=O)C)OCC2=CC=CC=C2)C[C@@H](CO)NC(=O)OC

DOS

IR

Vibrations