Geometry & MOs

Info

ID:

173133

PubChem CID:

75602947

Reduced:

O2N11C36H37 (1)

Stoich.:

A2B11C36D37 (1)

Weight, g/mol:

869.407189

ΔHf, kcal/mol:

86.61

Dipole, Da:

6.56

IP(EA), eV:

 -8.47(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 3-[3-[[[5-[6-[2-[1-[3-butoxy-2-(methoxycarbonylamino)-3-oxopropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-oxopropanoate

Drug info:

PubChemData

Smile

CN1C=NC=C1C(=O)N2CCC(C2)CNC3=NC=C(C=N3)C4=CC5=C(C=C4)C=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C8=CN=CN8C

DOS

IR

Vibrations