Geometry & MOs

Info

ID:

219913

PubChem CID:

85165036

Reduced:

O5N9C31H37 (1)

Stoich.:

A5B9C31D37 (1)

Weight, g/mol:

615.27267

ΔHf, kcal/mol:

-102.02

Dipole, Da:

4.59

IP(EA), eV:

 -9.62(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 2-[[3-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-4a,5,6,7-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CCCCNC(=O)C(C)N1C(=NN=N1)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O

DOS

IR

Vibrations