Geometry & MOs

Info

ID:

215357

PubChem CID:

85084593

Reduced:

S2N4O6C47H52 (1)

Stoich.:

A2B4C6D47E52 (1)

Weight, g/mol:

833.324763

ΔHf, kcal/mol:

-75.34

Dipole, Da:

9.71

IP(EA), eV:

 -7.26(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,5,5-trifluoro-4-methyl-2-[[3-phenyl-2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(C5)OS(=O)(=O)C7=CC=C(C=C7)C)CCCOS(=O)(=O)C8=CC=C(C=C8)C)C)C)CC)C

DOS

IR

Vibrations