Geometry & MOs

Info

ID:

16432

PubChem CID:

469017

Reduced:

N7O10C39H53 (1)

Stoich.:

A7B10C39D53 (1)

Weight, g/mol:

779.385391

ΔHf, kcal/mol:

-447.92

Dipole, Da:

8.74

IP(EA), eV:

 -8.79(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)C)NC(=O)C)O

DOS

IR

Vibrations