Geometry & MOs

Info

ID:

160324

PubChem CID:

57309671

Reduced:

N2O3C26H42 (1)

Stoich.:

A2B3C26D42 (1)

Weight, g/mol:

748.361819

ΔHf, kcal/mol:

-173.9

Dipole, Da:

3.53

IP(EA), eV:

 -9.15(0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-[[(2S)-2,4-diamino-4-oxobutanoyl]-(quinoline-2-carbonyl)amino]-4-phenylbutan-2-yl] methanesulfonate

Drug info:

PubChemData

Smile

CCCCCC(=O)N(C)C1CCC(CC1)C2=CC=C(C=C2)CNCC(=O)OC(C)(C)C

DOS

IR

Vibrations