Geometry & MOs

Info

ID:

424901

PubChem CID:

135124373

Reduced:

SO4N8C38H46 (1)

Stoich.:

AB4C8D38E46 (1)

Weight, g/mol:

545.213047

ΔHf, kcal/mol:

-35.37

Dipole, Da:

6.51

IP(EA), eV:

 -9.06(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]pentanoic acid

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)N(C)C)C

DOS

IR

Vibrations