Geometry & MOs

Info

ID:

47428

PubChem CID:

10532602

Reduced:

NaO9N10C29H29 (1)

Stoich.:

AB9C10D29E29 (1)

Weight, g/mol:

685.39383

ΔHf, kcal/mol:

-303.52

Dipole, Da:

6.21

IP(EA), eV:

 -8.88(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

C=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)CC[C@@H](C(=O)[O-])NC(=O)C3=CC=C(C=C3)NCC4=CN=C5C(=N4)C(=O)N=C(N5)N)CO)O.[Na+]

DOS

IR

Vibrations