Geometry & MOs

Info

ID:

432840

PubChem CID:

135172977

Reduced:

ClN5O8C40H64 (1)

Stoich.:

AB5C8D40E64 (1)

Weight, g/mol:

536.265315

ΔHf, kcal/mol:

-334.25

Dipole, Da:

8.56

IP(EA), eV:

 -9.17(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (1S,3S,5S)-3-[(1R,2R)-3-[[(2S)-3-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2=C[C@@H]21)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3Cl)C(O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations