Geometry & MOs

Info

ID:	306619
PubChem CID:	125092620
Reduced:	SN3O6C31H39 (1)
Stoich.:	AB3C6D31E39 (1)
Weight, g/mol:	566.219906
ΔH_f, kcal/mol:	-203.84
Dipole, Da:	8.59
IP(EA), eV:	-8.67(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN([C@H](C)C(=O)NC(C)(C)C)C(=O)CN(C2=CC=CC=C2OC)S(=O)(=O)C3=CC=C(C=C3)OC

DOS

IR

Vibrations