Geometry & MOs

Info

ID:

434600

PubChem CID:

135175294

Reduced:

ClSF2N3O5C37H38 (1)

Stoich.:

ABC2D3E5F37G38 (1)

Weight, g/mol:

809.271306

ΔHf, kcal/mol:

-233.92

Dipole, Da:

7.36

IP(EA), eV:

 -8.88(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3aS,6aR)-2-[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

COC1=C(C=CC(=C1)C([C@H](C(=O)N2C[C@H]3CNC[C@H]3C2)NS(=O)(=O)C4=CC5=C(C=C4)C=C(C=C5)OC6CCCC6)(F)F)C7=CC=C(C=C7)Cl

DOS

IR

Vibrations