Geometry & MOs

Info

ID:

432858

PubChem CID:

135172995

Reduced:

FON9H20C26 (1)

Stoich.:

ABC9D20E26 (1)

Weight, g/mol:

1120.467718

ΔHf, kcal/mol:

165.65

Dipole, Da:

10.69

IP(EA), eV:

 -8.84(-2.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

C1CC1C(NC2=CN=CC(=C2)C3=NC=C4C(=C3F)/C(=C\5/N=C6C=NC=C(C6=N5)C7=CC=CC=N7)/NN4)O

DOS

IR

Vibrations