Geometry & MOs

Info

ID:

432859

PubChem CID:

135172996

Reduced:

F2N10O15C53H66 (1)

Stoich.:

A2B10C15D53E66 (1)

Weight, g/mol:

1350.51947

ΔHf, kcal/mol:

-694.33

Dipole, Da:

7.2

IP(EA), eV:

 -8.89(-1.98)

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-[3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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

C[C@@H](C(=O)N(C)[C@@H](C)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)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)CN4C(=O)C=CC4=O

DOS

IR

Vibrations