Geometry & MOs

Info

ID:

85131

PubChem CID:

49872022

Reduced:

O6N8C39H42 (1)

Stoich.:

A6B8C39D42 (1)

Weight, g/mol:

733.337653

ΔHf, kcal/mol:

-160.79

Dipole, Da:

9.33

IP(EA), eV:

 -8.88(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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