Geometry & MOs

Info

ID:	395610
PubChem CID:	135025998
Reduced:	ON2C22H23 (1)
Stoich.:	AB2C22D23 (1)
Weight, g/mol:	497.296182
ΔH_f, kcal/mol:	40.58
Dipole, Da:	1.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.472226
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(2-acetamidoacetyl)-N-[2-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(CC1=CC=C(C2=CC=CC=C12)OC)[N+]#CC3=CC=CC=C3N

DOS

IR

Vibrations