Geometry & MOs

Info

ID:

320113

PubChem CID:

126658298

Reduced:

F2O3N5C29H33 (2)

Stoich.:

A2B3C5D29E33 (2)

Weight, g/mol:

1131.492926

ΔHf, kcal/mol:

-342.96

Dipole, Da:

4.48

IP(EA), eV:

 -8.67(-0.94)

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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C(=C3)F)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCC7(CCC8=CC=CC=C87)CC6)F)C9=CC1=C(C=C9F)N=C(N1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations