Geometry & MOs

Info

ID:	306514
PubChem CID:	125084282
Reduced:	BrSN2O4C27H29 (1)
Stoich.:	ABC2D4E27F29 (1)
Weight, g/mol:	531.276693
ΔH_f, kcal/mol:	-110.35
Dipole, Da:	4.01
IP(EA), eV:	-8.65(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(CC(=O)N[C@H](C)C2=CC3=C(CCC3)C=C2)S(=O)(=O)C4=CC(=C(C=C4)OC)Br

DOS

IR

Vibrations