Geometry & MOs

Info

ID:

329454

PubChem CID:

126736881

Reduced:

F4N4O5C38H46 (1)

Stoich.:

A4B4C5D38E46 (1)

Weight, g/mol:

804.304353

ΔHf, kcal/mol:

-371.37

Dipole, Da:

2.78

IP(EA), eV:

 -8.65(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]acetic acid;dihydrochloride

Drug info:

PubChemData

Smile

COC[C@@H]1C[C@H](CN1C(=O)[C@@]2(CN(C[C@H]2C3=CC=C(C=C3)OC)C4CCC(CC4)C#N)F)C5=C(C=C(C=C5)C(F)(F)F)N6CCC(CC6)C(=O)O

DOS

IR

Vibrations