Geometry & MOs

Info

ID:

433415

PubChem CID:

135173552

Reduced:

F2S2N7O8C49H53 (1)

Stoich.:

A2B2C7D8E49F53 (1)

Weight, g/mol:

1093.427806

ΔHf, kcal/mol:

-267.05

Dipole, Da:

6.66

IP(EA), eV:

 -8.67(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC(=CC=C4)OCCOCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)C(C)(C)C)F

DOS

IR

Vibrations