Geometry & MOs

Info

ID:

320114

PubChem CID:

126658299

Reduced:

O6F7N11C57H64 (1)

Stoich.:

A6B7C11D57E64 (1)

Weight, g/mol:

1012.513486

ΔHf, kcal/mol:

-509.82

Dipole, Da:

9.59

IP(EA), eV:

 -8.56(-0.79)

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-(3-phenylpyrrolidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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)F)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCN(CC6)C7=CC=C(C=C7)C(F)(F)F)F)C8=CC9=C(C=C8F)N=C(N9)[C@@H]1CCCN1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations