Geometry & MOs

Info

ID:

426124

PubChem CID:

135140825

Reduced:

F2N10O13C50H62 (1)

Stoich.:

A2B10C13D50E62 (1)

Weight, g/mol:

1034.430938

ΔHf, kcal/mol:

-610.51

Dipole, Da:

11.37

IP(EA), eV:

 -8.79(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[(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]-2-oxoethyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations