Geometry & MOs

Info

ID:

426121

PubChem CID:

135140736

Reduced:

FN4O8C30H44 (2)

Stoich.:

AB4C8D30E44 (2)

Weight, g/mol:

990.441109

ΔHf, kcal/mol:

-732.71

Dipole, Da:

9.46

IP(EA), eV:

 -9.42(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxo-1-[2-(propanoylamino)ethylamino]butan-2-yl]-2-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]butanediamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCCCN([C@@H](C1=NC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O

DOS

IR

Vibrations