Geometry & MOs

Info

ID:

322413

PubChem CID:

126670067

Reduced:

O2N3C17H19 (3)

Stoich.:

A2B3C17D19 (3)

Weight, g/mol:

643.327088

ΔHf, kcal/mol:

-135.77

Dipole, Da:

3.46

IP(EA), eV:

 -8.48(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-(2-methylphenyl)-4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N(C)C2=C(C=CC(=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@@H](C8=CC=CC=C8)NC(=O)OC

DOS

IR

Vibrations