Geometry & MOs

Info

ID:

322475

PubChem CID:

126670233

Reduced:

O6N8H52C53 (1)

Stoich.:

A6B8C52D53 (1)

Weight, g/mol:

821.36493

ΔHf, kcal/mol:

-11.57

Dipole, Da:

5.91

IP(EA), eV:

 -8.89(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]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)C5CCCN5C(=O)[C@@H](C6=CC=CC=C6)NC(=O)OC)C7=CC=C(C=C7)C8=CC=CC=C8)NC(=O)OC

DOS

IR

Vibrations