Geometry & MOs

Info

ID:

80389

PubChem CID:

49834269

Reduced:

NS3O15H19C20 (1)

Stoich.:

AB3C15D19E20 (1)

Weight, g/mol:

745.379912

ΔHf, kcal/mol:

-581.75

Dipole, Da:

6.46

IP(EA), eV:

 -9.96(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1CC2=C(C1C(CC(=O)OC3C(=O)CCC3=O)S(=O)(=O)O)C4=CC(=C(C(=C4OC2=O)S(=O)(=O)O)N)S(=O)(=O)O

DOS

IR

Vibrations