Geometry & MOs

Info

ID:

433496

PubChem CID:

135173633

Reduced:

N3O5C22H22 (2)

Stoich.:

A3B5C22D22 (2)

Weight, g/mol:

1222.411546

ΔHf, kcal/mol:

-230.57

Dipole, Da:

9.53

IP(EA), eV:

 -8.69(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-N-[[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]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(C3=C(C2=O)C=CC(=C3)OCCOCCOCCOCCOC4=CC=C(C=C4)N5C=C(C(=N5)C6=CC=NC=C6)C7=CC8=C(C=C7)/C(=N/O)/CC8)O

DOS

IR

Vibrations