Geometry & MOs

Info

ID:

429141

PubChem CID:

135168929

Reduced:

N2H54C81 (1)

Stoich.:

A2B54C81 (1)

Weight, g/mol:

505.280138

ΔHf, kcal/mol:

415.24

Dipole, Da:

10.4

IP(EA), eV:

 -6.67(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=C(C4=CC=CC=C42)C(=CC=C3)N(C5=CC=CC6=C5C7=CC=CC=C7C6(C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2N(C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations