Geometry & MOs

Info

ID:

164220

PubChem CID:

74382387

Reduced:

SN3O3F5H24C26 (1)

Stoich.:

AB3C3D5E24F26 (1)

Weight, g/mol:

849.434466

ΔHf, kcal/mol:

-304.35

Dipole, Da:

5.76

IP(EA), eV:

 -9.4(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=C(C=C(C=C1F)CNC(=O)C=CC2=C(N=C(C=C2)CC(F)(F)F)CCC3=CC=CC=C3)F

DOS

IR

Vibrations