Geometry & MOs

Info

ID:

424856

PubChem CID:

135124213

Reduced:

SO4N8C40H48 (1)

Stoich.:

AB4C8D40E48 (1)

Weight, g/mol:

736.351923

ΔHf, kcal/mol:

-40.49

Dipole, Da:

7.73

IP(EA), eV:

 -9.09(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=C(N=C6)N7CCCC7)C

DOS

IR

Vibrations