Geometry & MOs

Info

ID:

433813

PubChem CID:

135173955

Reduced:

SF3N6O13C47H47 (1)

Stoich.:

AB3C6D13E47F47 (1)

Weight, g/mol:

1102.390417

ΔHf, kcal/mol:

-533.45

Dipole, Da:

8.07

IP(EA), eV:

 -8.91(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]propoxy]propoxy]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)OCCOCCOCCOCCOCCOC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)F

DOS

IR

Vibrations