Geometry & MOs

Info

ID:

432598

PubChem CID:

135172732

Reduced:

FN5O8C42H68 (1)

Stoich.:

AB5C8D42E68 (1)

Weight, g/mol:

775.489542

ΔHf, kcal/mol:

-395.94

Dipole, Da:

3.34

IP(EA), eV:

 -9.15(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N[C@@H](CC1C(=C1C)C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2F)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations