Geometry & MOs

Info

ID:

181716

PubChem CID:

76782004

Reduced:

N6O14C49H56 (1)

Stoich.:

A6B14C49D56 (1)

Weight, g/mol:

698.241035

ΔHf, kcal/mol:

-462.56

Dipole, Da:

4.69

IP(EA), eV:

 -8.48(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[[4-ethoxycarbonyl-5-[2-(1-formyloxyethylsulfanyl)propanoylamino]-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2-methylprop-2-enoylamino)-4-phenylpyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=CC2=C(C(=C(N2)NC(=O)C(C)N(COC=O)COC=O)C(=O)OCC)C3=CC=CC=C3)N=C1NC(=O)C(C)N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)C4=CC=CC=C4

DOS

IR

Vibrations