Geometry & MOs

Info

ID:

143680

PubChem CID:

53247018

Reduced:

SO2N3C28H30 (2)

Stoich.:

AB2C3D28E30 (2)

Weight, g/mol:

597.331505

ΔHf, kcal/mol:

-62.57

Dipole, Da:

5.74

IP(EA), eV:

 -8.65(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-[1-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N3CCC[C@H]3C4=NC=C(S4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CN=C(S7)[C@@H]8CCCN8C(=O)[C@H](C9=CC=CC=C9)NC(=O)C1CCCCC1

DOS

IR

Vibrations