Geometry & MOs

Info

ID:

299599

PubChem CID:

117688101

Reduced:

ClO6N8C43H51 (1)

Stoich.:

AB6C8D43E51 (1)

Weight, g/mol:

737.234233

ΔHf, kcal/mol:

-157.76

Dipole, Da:

1.66

IP(EA), eV:

 -8.37(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[1-phenylmethoxycarbonyloxy-5-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)O)C2=NC=C(N2)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)C5=C(NC(=N5)C6CC(CN6C(=O)[C@H](C(C)C)NC(=O)OC)C)Cl

DOS

IR

Vibrations