Geometry & MOs

Info

ID:

323686

PubChem CID:

126675743

Reduced:

O2N5H30C32 (2)

Stoich.:

A2B5C30D32 (2)

Weight, g/mol:

1036.511201

ΔHf, kcal/mol:

150.17

Dipole, Da:

7.97

IP(EA), eV:

 -8.8(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,4R)-4-[3-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)pyridin-4-yl]methyl]pyrazol-1-yl]methyl]phenoxy]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)NN)OC2=CC=CC(=C2)CN3C=C(C=N3)CC4=CC(=NC5=C4N=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)NC(C9=CC=CC=C9)(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations