Geometry & MOs

Info

ID:

84920

PubChem CID:

49870671

Reduced:

FSN5O11C35H46 (1)

Stoich.:

ABC5D11E35F46 (1)

Weight, g/mol:

775.289857

ΔHf, kcal/mol:

-480.01

Dipole, Da:

5.88

IP(EA), eV:

 -9.71(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2R)-3-[(E)-2-methylbut-2-enoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](COC(=O)C(=C)C)NC(=O)OC(C)(C)C)OC(=O)N4CC5=C(C4)C(=CC=C5)F

DOS

IR

Vibrations