Geometry & MOs

Info

ID:

433514

PubChem CID:

135173651

Reduced:

SF3N6O12H43C45 (1)

Stoich.:

AB3C6D12E43F45 (1)

Weight, g/mol:

1162.411546

ΔHf, kcal/mol:

-494.63

Dipole, Da:

9.47

IP(EA), eV:

 -8.9(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CC=C(C=C5)OCCOCCOCCOCCOC6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)F

DOS

IR

Vibrations