Geometry & MOs

Info

ID:

320054

PubChem CID:

126658104

Reduced:

FSN3O4C24H34 (2)

Stoich.:

ABC3D4E24F34 (2)

Weight, g/mol:

984.519714

ΔHf, kcal/mol:

-324.7

Dipole, Da:

12.22

IP(EA), eV:

 -6.79(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-methyl-1,7-dihydrobenzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC3=C(N2COCCS(C)(C)C)C=C(C(=C3)C(=O)/C=C/C(=O)C4=CC5=C(C=C4F)N(C(=N5)[C@@H]6CCCN6C(=O)OC(C)(C)C)COCCS(C)(C)C)F

DOS

IR

Vibrations