Geometry & MOs

Info

ID:

320085

PubChem CID:

126658161

Reduced:

O6N10C57H70 (1)

Stoich.:

A6B10C57D70 (1)

Weight, g/mol:

881.439987

ΔHf, kcal/mol:

-166.99

Dipole, Da:

3.12

IP(EA), eV:

 -7.57(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-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]-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)N6CCC(CC6)C7=CC=CC=C7)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