Geometry & MOs

Info

ID:

320079

PubChem CID:

126658149

Reduced:

F2O6N10C61H76 (1)

Stoich.:

A2B6C10D61E76 (1)

Weight, g/mol:

927.411309

ΔHf, kcal/mol:

-305.39

Dipole, Da:

3.91

IP(EA), eV:

 -8.31(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-(3-fluoro-4-methylsulfonylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H](C1CCCC1)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C4=NC5=C(N4)C=C(C=C5)[C@H]6CC[C@@H](N6C7=CC(=C(C(=C7)F)N8CCCCC8)F)C9=CC1=C(C=C9)N=C(N1)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C(C1CCCC1)NC(=O)OC

DOS

IR

Vibrations