Geometry & MOs

Info

ID:

426123

PubChem CID:

135140824

Reduced:

FN5O5C26H34 (2)

Stoich.:

AB5C5D26E34 (2)

Weight, g/mol:

1048.446588

ΔHf, kcal/mol:

-488.98

Dipole, Da:

6.55

IP(EA), eV:

 -8.61(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=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)NCCNC(=O)CN)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations