Geometry & MOs

Info

ID:

16618

PubChem CID:

473904

Reduced:

O5N8C43H58 (1)

Stoich.:

A5B8C43D58 (1)

Weight, g/mol:

766.453017

ΔHf, kcal/mol:

-178.53

Dipole, Da:

11.24

IP(EA), eV:

 -8.88(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C(C)C

DOS

IR

Vibrations