Geometry & MOs

Info

ID:

322786

PubChem CID:

126671124

Reduced:

O3N7C43H43 (1)

Stoich.:

A3B7C43D43 (1)

Weight, g/mol:

653.405339

ΔHf, kcal/mol:

80.83

Dipole, Da:

5.11

IP(EA), eV:

 -8.57(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[N'-[(Z)-3-(3-tert-butylphenyl)-4-methyl-8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]oct-2-en-5,7-diyn-4-yl]carbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C#CC#CC4=CN=C(N4)[C@@H]5CCCN5)C6=CC=C(C=C6)C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations