Geometry & MOs

Info

ID:

320081

PubChem CID:

126658151

Reduced:

F2O6N10C57H74 (1)

Stoich.:

A2B6C10D57E74 (1)

Weight, g/mol:

943.568381

ΔHf, kcal/mol:

-310.93

Dipole, Da:

3.01

IP(EA), eV:

 -8.33(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(5S)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3NC4=C(N3)C=C(C=C4)C5CC[C@@H](N5C6=CC(=C(C(=C6)F)N7CCCCC7)F)C8=CC9=C(C=C8)N=C(N9)C1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations