Geometry & MOs

Info

ID:

47302

PubChem CID:

10531332

Reduced:

N4O11H26C27 (1)

Stoich.:

A4B11C26D27 (1)

Weight, g/mol:

582.362865

ΔHf, kcal/mol:

-183.32

Dipole, Da:

15.19

IP(EA), eV:

 -9.9(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3R,4R,5S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[ethyl(propan-2-yl)carbamoyl]-5-[(prop-2-enoylamino)methyl]pyrrolidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C([NH+]=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)OCC)C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations