Geometry & MOs

Info

ID:

163188

PubChem CID:

57654298

Reduced:

BF3N4O10H46C47 (1)

Stoich.:

AB3C4D10E46F47 (1)

Weight, g/mol:

540.273004

ΔHf, kcal/mol:

-534.09

Dipole, Da:

8.31

IP(EA), eV:

 -8.29(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(hydroxymethyl)-8-methyl-4,7-dioxo-5-[4-(3-sulfanylpropanoylamino)butyl]nonanamide

Drug info:

PubChemData

Smile

[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCC#CC4=CC=C(C=C4)N5C([C@H](C5=O)CC[C@@H](C6=CC=C(C=C6)F)O)C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)C)(F)F

DOS

IR

Vibrations