Geometry & MOs

Info

ID:

315924

PubChem CID:

126629451

Reduced:

Cl3N6O8C38H51 (1)

Stoich.:

A3B6C8D38E51 (1)

Weight, g/mol:

550.363139

ΔHf, kcal/mol:

-355.21

Dipole, Da:

3.44

IP(EA), eV:

 -9.06(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(2-ethyl-3-methylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propyl]diazinane-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C3(CCCN3C(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H](N4)C(=O)OCC(Cl)(Cl)Cl)C=C1)O

DOS

IR

Vibrations