Geometry & MOs

Info

ID:

299574

PubChem CID:

117687917

Reduced:

SN4O6C37H46 (1)

Stoich.:

AB4C6D37E46 (1)

Weight, g/mol:

858.406461

ΔHf, kcal/mol:

-179.09

Dipole, Da:

5.33

IP(EA), eV:

 -8.86(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-2-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N2C[C@@H](C[C@H]2CN[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=C(CCCCCS(=O)(=O)N1)C=C5)C6=CC=CC=C6

DOS

IR

Vibrations