Geometry & MOs

Info

ID:

433527

PubChem CID:

135173666

Reduced:

S2F3N8O11C59H61 (1)

Stoich.:

A2B3C8D11E59F61 (1)

Weight, g/mol:

1281.473812

ΔHf, kcal/mol:

-427.19

Dipole, Da:

7.47

IP(EA), eV:

 -8.64(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[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]ethoxy]-4-(1-ethenylsulfanyl-2-methylprop-1-enyl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCOC6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)(=O)N1CC[C@H](C1)F)F)N=C7

DOS

IR

Vibrations