Geometry & MOs

Info

ID:

47285

PubChem CID:

10531149

Reduced:

ClNO9C28H42 (1)

Stoich.:

ABC9D28E42 (1)

Weight, g/mol:

573.250712

ΔHf, kcal/mol:

-408.86

Dipole, Da:

4.64

IP(EA), eV:

 -8.64(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[[(4S)-4-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]phenyl]boronic acid

Drug info:

PubChemData

Smile

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC(=O)CCl)COC

DOS

IR

Vibrations