Geometry & MOs

Info

ID:

409013

PubChem CID:

135081787

Reduced:

FO4N5C36H46 (1)

Stoich.:

AB4C5D36E46 (1)

Weight, g/mol:

631.353383

ΔHf, kcal/mol:

-177.69

Dipole, Da:

5.48

IP(EA), eV:

 -9.06(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S,3S,4S)-4-benzyl-3-fluoro-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H]([C@@H]([C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)F)O)CC5=CN=CC=C5

DOS

IR

Vibrations