Geometry & MOs

Info

ID:

83262

PubChem CID:

49857368

Reduced:

O5N8C42H42 (1)

Stoich.:

A5B8C42D42 (1)

Weight, g/mol:

865.427531

ΔHf, kcal/mol:

-56.65

Dipole, Da:

7.1

IP(EA), eV:

 -8.63(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[(methoxycarbonylamino)-phenylcarbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)NN(C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@@H]9CCCO9

DOS

IR

Vibrations