Geometry & MOs

Info

ID:

128249

PubChem CID:

51036835

Reduced:

N7O9C38H49 (1)

Stoich.:

A7B9C38D49 (1)

Weight, g/mol:

889.521431

ΔHf, kcal/mol:

-331.08

Dipole, Da:

11.82

IP(EA), eV:

 -8.51(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[(3R)-3-[[[5-[6-[2-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

COCC[C@@H](C(=O)N1CC[C@H](C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@@H](CCOC)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations