Geometry & MOs

Info

ID:

322679

PubChem CID:

126670800

Reduced:

O3N4C20H25 (2)

Stoich.:

A3B4C20D25 (2)

Weight, g/mol:

814.416631

ΔHf, kcal/mol:

-109.02

Dipole, Da:

2.03

IP(EA), eV:

 -8.49(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[(5E)-5-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylidene]amino]-6-(3-phenylphenyl)octa-5,7-dien-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C#CC#C/C(=C(/C=C)\C3=CC=CC=C3)/N=C([C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)N)NC(=O)OC

DOS

IR

Vibrations