Geometry & MOs

Info

ID:

432745

PubChem CID:

135172882

Reduced:

F2O7N9C46H57 (1)

Stoich.:

A2B7C9D46E57 (1)

Weight, g/mol:

1178.545968

ΔHf, kcal/mol:

-346.75

Dipole, Da:

6.27

IP(EA), eV:

 -8.8(-0.33)

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]-methylamino]-1-hydroxypropyl]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(=O)NC(C)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CCN(C(C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)C)C(=O)NC)NC(=O)CC4=CC=NC=C4

DOS

IR

Vibrations