Geometry & MOs

Info

ID:

307137

PubChem CID:

125270147

Reduced:

O2N5C21H27 (1)

Stoich.:

A2B5C21D27 (1)

Weight, g/mol:

597.23293

ΔHf, kcal/mol:

-15.87

Dipole, Da:

4.66

IP(EA), eV:

 -8.57(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide

Drug info:

PubChemData

Smile

CCCCC[C@H]1C(=NC(=NC1=O)NC2=NC(=C3C=C(C=CC3=N2)OCC)C)C

DOS

IR

Vibrations