Geometry & MOs

Info

ID:

432841

PubChem CID:

135172978

Reduced:

ClN2O6C28H41 (1)

Stoich.:

AB2C6D28E41 (1)

Weight, g/mol:

984.533885

ΔHf, kcal/mol:

-289.38

Dipole, Da:

4.51

IP(EA), eV:

 -9.26(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-(2-chlorophenyl)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@H]([C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C)OC)C(=O)N[C@@H](CC3=CC=CC=C3Cl)C(=O)OC(C)(C)C

DOS

IR

Vibrations