Geometry & MOs

Info

ID:	440141
PubChem CID:	135230041
Reduced:	O5N6C30H43 (1)
Stoich.:	A5B6C30D43 (1)
Weight, g/mol:	588.252163
ΔH_f, kcal/mol:	-171.11
Dipole, Da:	9.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789564
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2,2,4,4-tetramethylpentyl)cyclopentanecarbonyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CCCOC(=O)C(CC1=CC=C(C=C1)C2=C(N(C(=O)N(C2=O)C)C)C)NC(=O)C3(CCCC3)CCCCN=[N+]=NC

DOS

IR

Vibrations