Geometry & MOs

Info

ID:

243750

PubChem CID:

99234592

Reduced:

N4O4C25H38 (1)

Stoich.:

A4B4C25D38 (1)

Weight, g/mol:

458.289306

ΔHf, kcal/mol:

-167.74

Dipole, Da:

9.64

IP(EA), eV:

 -8.56(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[(3S)-1-[(Z)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-3-yl]methyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@H](C)COC)C)/C=C(/C#N)\C(=O)N2CCC[C@@H](C2)CNC(=O)OC(C)(C)C

DOS

IR

Vibrations