Geometry & MOs

Info

ID:

81988

PubChem CID:

49855445

Reduced:

O3N9C45H49 (1)

Stoich.:

A3B9C45D49 (1)

Weight, g/mol:

642.316583

ΔHf, kcal/mol:

42.86

Dipole, Da:

8.08

IP(EA), eV:

 -8.44(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CN(C)[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC6=C(C=C5)NN=C6NC(=O)[C@@H]7CCCN7C(=O)[C@@H](C8=CC=CC=C8)N(C)C

DOS

IR

Vibrations