Geometry & MOs

Info

ID:

128314

PubChem CID:

51038782

Reduced:

O4N7C36H45 (1)

Stoich.:

A4B7C36D45 (1)

Weight, g/mol:

692.353363

ΔHf, kcal/mol:

-129.75

Dipole, Da:

4.54

IP(EA), eV:

 -8.48(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2R)-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC[C@@H](C1)CNC2=NC=C(C=N2)C3=CC4=C(C=C3)C=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)OC(C)(C)C

DOS

IR

Vibrations