Geometry & MOs

Info

ID:

434597

PubChem CID:

135175290

Reduced:

ClSF2N3O7C42H46 (1)

Stoich.:

ABC2D3E7F42G46 (1)

Weight, g/mol:

809.271306

ΔHf, kcal/mol:

-348.93

Dipole, Da:

13.39

IP(EA), eV:

 -8.64(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3aR,6aS)-2-[(2S)-3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)[C@H](C(C3=CC(=C(C=C3)C4=CC=C(C=C4)Cl)OC)(F)F)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC7CCCC7

DOS

IR

Vibrations