Geometry & MOs

Info

ID:

45092

PubChem CID:

10507951

Reduced:

F3O11C29H29 (1)

Stoich.:

A3B11C29D29 (1)

Weight, g/mol:

610.33665

ΔHf, kcal/mol:

-575.01

Dipole, Da:

5.19

IP(EA), eV:

 -10.02(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC(=CC=C6)C(F)(F)F)(OC5)C(=O)OC)O)O)C)O

DOS

IR

Vibrations