Geometry & MOs

Info

ID:

85158

PubChem CID:

49872116

Reduced:

O6N8C41H46 (1)

Stoich.:

A6B8C41D46 (1)

Weight, g/mol:

816.395896

ΔHf, kcal/mol:

-176.47

Dipole, Da:

2.41

IP(EA), eV:

 -8.62(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

oxan-4-yl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CC[C@H]8N7C(=O)[C@H](CC8)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations