Geometry & MOs

Info

ID:

320082

PubChem CID:

126658153

Reduced:

O6N9C54H73 (1)

Stoich.:

A6B9C54D73 (1)

Weight, g/mol:

730.431888

ΔHf, kcal/mol:

-242.9

Dipole, Da:

2.24

IP(EA), eV:

 -7.96(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@@H](CCC1(C)C)C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCC(N8C(=O)C(C(C)C)NC(=O)OC)(C)C)NC(=O)OC

DOS

IR

Vibrations