Geometry & MOs

Info

ID:

317885

PubChem CID:

126647166

Reduced:

O5N7C39H41 (1)

Stoich.:

A5B7C39D41 (1)

Weight, g/mol:

834.385331

ΔHf, kcal/mol:

-44.19

Dipole, Da:

10.06

IP(EA), eV:

 -8.73(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[2-[2-[5-[4-[4-[2-[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

CC1=CC(=CC(=C1C#CC#CC2=CN=C(N2)[C@@H]3CCCN3C(=O)O)C4=CC=CC=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations