Geometry & MOs

Info

ID:

424568

PubChem CID:

135123141

Reduced:

SO5N6C33H40 (1)

Stoich.:

AB5C6D33E40 (1)

Weight, g/mol:

649.304639

ΔHf, kcal/mol:

-107.66

Dipole, Da:

5.82

IP(EA), eV:

 -9.22(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide

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)NC4CCOC4)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations