Geometry & MOs

Info

ID:

322478

PubChem CID:

126670237

Reduced:

O3N5C26H29 (2)

Stoich.:

A3B5C26D29 (2)

Weight, g/mol:

820.369681

ΔHf, kcal/mol:

-43.56

Dipole, Da:

4.96

IP(EA), eV:

 -8.22(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-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=CC=C(C=C7)N8CCN(CC8)C)NC(=O)OC

DOS

IR

Vibrations