Geometry & MOs

Info

ID:

320074

PubChem CID:

126658137

Reduced:

F4O6N10C51H62 (1)

Stoich.:

A4B6C10D51E62 (1)

Weight, g/mol:

1106.591737

ΔHf, kcal/mol:

-392.96

Dipole, Da:

5.6

IP(EA), eV:

 -8.57(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-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)N6CCC(CC6)(F)F)F)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations