Geometry & MOs

Info

ID:

320069

PubChem CID:

126658131

Reduced:

F4O6N10C61H68 (1)

Stoich.:

A4B6C10D61E68 (1)

Weight, g/mol:

1070.500122

ΔHf, kcal/mol:

-336.39

Dipole, Da:

4.99

IP(EA), eV:

 -8.5(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[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)N6CCC(CC6)C7=CC8=CC=CC=C8C=C7)F)C9=CC1=C(C=C9F)N=C(N1)[C@@H]1CCCN1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations