Geometry & MOs

Info

ID:

437621

PubChem CID:

135226728

Reduced:

SN5O8C21H29 (1)

Stoich.:

AB5C8D21E29 (1)

Weight, g/mol:

553.306433

ΔHf, kcal/mol:

-312.4

Dipole, Da:

7.39

IP(EA), eV:

 -9.28(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(N2C(=C(C(=O)N2C1=O)C)CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C

DOS

IR

Vibrations