Geometry & MOs

Info

ID:

233626

PubChem CID:

91146365

Reduced:

FN13O18C51H96 (1)

Stoich.:

AB13C18D51E96 (1)

Weight, g/mol:

499.229406

ΔHf, kcal/mol:

-863.69

Dipole, Da:

11.89

IP(EA), eV:

 -8.88(0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,3R,4S)-3-(hydroxymethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)C3C(CC=C(O3)CN)NCCCN)N)NC(=O)C(C(CNCNC4C(C(OCC4(C)O)OC5C(CC(C(C5O)C6C(CC=C(O6)CNCCO)N)N)NC(=O)C(C(CN)F)O)O)O)O)O

DOS

IR

Vibrations