Geometry & MOs

Info

ID:

434345

PubChem CID:

135174720

Reduced:

N2O5C30H36 (1)

Stoich.:

A2B5C30D36 (1)

Weight, g/mol:

1111.43837

ΔHf, kcal/mol:

-80.59

Dipole, Da:

6.28

IP(EA), eV:

 -8.72(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-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]-1-hydroxyethyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCCOCC2=NOC(=C2)CCC3=CC=C(C=C3)OCCCCCC4=NOC(=C4)C

DOS

IR

Vibrations