Geometry & MOs

Info

ID:

433724

PubChem CID:

135173864

Reduced:

N6O7H40C46 (1)

Stoich.:

A6B7C40D46 (1)

Weight, g/mol:

998.363059

ΔHf, kcal/mol:

-38.49

Dipole, Da:

5.74

IP(EA), eV:

 -7.32(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)C4=CC(=CC=C4)OCCCCOC5=CC=C(C=C5)N=C/C(=C/6\C=CC7=C(CCC7=C6)N=O)/C(=C8C=CNC=C8)N

DOS

IR

Vibrations