Geometry & MOs

Info

ID:

427286

PubChem CID:

135156670

Reduced:

BrO3N4C24H33 (1)

Stoich.:

AB3C4D24E33 (1)

Weight, g/mol:

975.394694

ΔHf, kcal/mol:

-101.4

Dipole, Da:

8.55

IP(EA), eV:

 -9.08(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1C(CCCN1C(=O)O)OC2CCC(C(C2)N3C=CC(=N3)C4=CC=NC=C4)Br

DOS

IR

Vibrations