Geometry & MOs

Info

ID:

325781

PubChem CID:

126684928

Reduced:

O6N10C51H52 (1)

Stoich.:

A6B10C51D52 (1)

Weight, g/mol:

986.541832

ΔHf, kcal/mol:

-71.49

Dipole, Da:

2.32

IP(EA), eV:

 -8.76(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R)-11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6CCCN6C(=O)[C@H](CC#N)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](CC#N)NC(=O)OC

DOS

IR

Vibrations