Geometry & MOs

Info

ID:

84641

PubChem CID:

49869012

Reduced:

SO6N8C42H50 (1)

Stoich.:

AB6C8D42E50 (1)

Weight, g/mol:

710.354031

ΔHf, kcal/mol:

-185.28

Dipole, Da:

4.65

IP(EA), eV:

 -8.5(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2R)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-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=NC3=C(N2)C=C(C=C3)C4=CC=C(S4)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations