Geometry & MOs

Info

ID:

299598

PubChem CID:

117688100

Reduced:

O6N8C45H48 (1)

Stoich.:

A6B8C45D48 (1)

Weight, g/mol:

810.362009

ΔHf, kcal/mol:

-85.3

Dipole, Da:

6.88

IP(EA), eV:

 -8.49(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C3=NC=C(N3)C4=CC=C(C=C4)C#CC5=CC6=C(C=C5)C7=C(C=C6)NC(=N7)[C@@H]8C[C@H]9C[C@H]9N8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations