Geometry & MOs

Info

ID:

83410

PubChem CID:

49857559

Reduced:

ClIrNPO2C27H29 (2)

Stoich.:

ABCDE2F27G29 (2)

Weight, g/mol:

756.359511

ΔHf, kcal/mol:

-42.25

Dipole, Da:

51.59

IP(EA), eV:

 -8.79(-4.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2R)-1-[(2S)-2-[5-[4-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC1=NC(=C(C(=C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(N=C(C=C4P(C5=CC=CC=C5)C6=CC=CC=C6)OC)OC)OC.C1CC=CCCC=C1.C1CC=CCCC=C1.[Cl-].[Cl-].[Ir].[Ir]

DOS

IR

Vibrations