Geometry & MOs

Info

ID:	218534
PubChem CID:	85089584
Reduced:	FSN3O6C22H23 (1)
Stoich.:	ABC3D6E22F23 (1)
Weight, g/mol:	477.283886
ΔH_f, kcal/mol:	-184.03
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834261
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-hydroxy-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CN(C(=O)CCC(=O)C4=CC=CS4)[O-])F

DOS

IR

Vibrations