Geometry & MOs

Info

ID:

435011

PubChem CID:

135177371

Reduced:

IF2N8O16C58H83 (1)

Stoich.:

AB2C8D16E58F83 (1)

Weight, g/mol:

698.323954

ΔHf, kcal/mol:

-783.7

Dipole, Da:

9.34

IP(EA), eV:

 -8.85(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-4-amino-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(CC)(CC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCN([C@@H](C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)I

DOS

IR

Vibrations