Geometry & MOs

Info

ID:

322476

PubChem CID:

126670234

Reduced:

O6N9C46H47 (1)

Stoich.:

A6B9C46D47 (1)

Weight, g/mol:

834.385331

ΔHf, kcal/mol:

-36.37

Dipole, Da:

5.68

IP(EA), eV:

 -8.73(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-6-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C#CC#CC4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)C7=CN=CC=C7)NC(=O)OC

DOS

IR

Vibrations