Geometry & MOs

Info

ID:

229590

PubChem CID:

87568099

Reduced:

S3N6O14C58H60 (1)

Stoich.:

A3B6C14D58E60 (1)

Weight, g/mol:

486.236601

ΔHf, kcal/mol:

-354.51

Dipole, Da:

8.27

IP(EA), eV:

 -8.55(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCC(COC2=CC=C(C=C2)CC(C(=O)OC)NC(=O)[C@H](C(C)C)N3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)OC(=O)C

DOS

IR

Vibrations