Geometry & MOs

Info

ID:

320086

PubChem CID:

126658165

Reduced:

F2O6N9C47H57 (1)

Stoich.:

A2B6C9D47E57 (1)

Weight, g/mol:

1115.461626

ΔHf, kcal/mol:

-282.85

Dipole, Da:

6.49

IP(EA), eV:

 -8.2(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C(=C3)F)[C@@H]4CC[C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC7=C(C=C6F)N=C(N7)[C@@H]8CCCN8C(=O)CNC(=O)OC)NC(=O)OC

DOS

IR

Vibrations