Geometry & MOs

Info

ID:

320111

PubChem CID:

126658285

Reduced:

FO3N5C27H31 (2)

Stoich.:

AB3C5D27E31 (2)

Weight, g/mol:

966.512737

ΔHf, kcal/mol:

-235.78

Dipole, Da:

5.05

IP(EA), eV:

 -7.9(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S,3R)-2-[(2S)-2-[5-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CC7=CC=CC=C7C6)F)C8=CC9=C(C=C8)N=C(N9)[C@@H]1CCCN1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations