Geometry & MOs

Info

ID:	59601
PubChem CID:	24878525
Reduced:	SN2O5C21H30 (1)
Stoich.:	AB2C5D21E30 (1)
Weight, g/mol:	545.11615
ΔH_f, kcal/mol:	-226.97
Dipole, Da:	5.32
IP(EA), eV:	-8.79(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC(=S)N[C@H]2[C@@H]3[C@H](O[C@@H]2C4COC(O4)(C)C)OC(O3)(C)C

DOS

IR

Vibrations