Geometry & MOs

Info

ID:

424764

PubChem CID:

135123837

Reduced:

SO4N8C33H38 (1)

Stoich.:

AB4C8D33E38 (1)

Weight, g/mol:

646.29374

ΔHf, kcal/mol:

-11.86

Dipole, Da:

7.29

IP(EA), eV:

 -8.96(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-amino-2-oxoethyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NC4=CC=NN4C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations