Geometry & MOs

Info

ID:

322481

PubChem CID:

126670240

Reduced:

O3N4C25H28 (2)

Stoich.:

A3B4C25D28 (2)

Weight, g/mol:

768.374767

ΔHf, kcal/mol:

-63.74

Dipole, Da:

1.25

IP(EA), eV:

 -8.96(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[2-[N'-[(E)-4-[4-[2-[(2S)-1-(2-formamido-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylphenyl]but-1-en-3-ynyl]carbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C/C=C(/C1=CC=C(C=C1)C2=CC=CC=C2)\C(C)(C#CC#CC3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)OC)N=C([C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)N

DOS

IR

Vibrations