Geometry & MOs

Info

ID:

432796

PubChem CID:

135172933

Reduced:

OH31C42 (2)

Stoich.:

AB31C42 (2)

Weight, g/mol:

1196.520147

ΔHf, kcal/mol:

199.17

Dipole, Da:

2.47

IP(EA), eV:

 -8.38(-0.62)

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-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-1-hydroxypropyl]-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

CC(C)C1=CC=C(C=C1)C2=C(C(=C(C3=C2C4=CC=CC=C4C5=CC=CC=C53)C6=CC=C(C=C6)O)C7=CC=C(C=C7)C8=C(C9=C(C1=CC=CC=C1C1=CC=CC=C19)C(=C8C1=CC=CC=C1)C1=CC=C(C=C1)C(C)C)C1=CC=C(C=C1)O)C1=CC=CC=C1

DOS

IR

Vibrations