Geometry & MOs

Info

ID:

320053

PubChem CID:

126658103

Reduced:

F2S2O6N7C58H85 (1)

Stoich.:

A2B2C6D7E58F85 (1)

Weight, g/mol:

958.450812

ΔHf, kcal/mol:

-280.77

Dipole, Da:

6.82

IP(EA), eV:

 -7.11(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[6-fluoro-5-[(E)-4-[6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]benzimidazol-5-yl]-4-oxobut-2-enoyl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)N2[C@H](CC[C@@H]2C3=CC4=C(C=C3F)N(C(=N4)[C@@H]5CCCN5C(=O)OC(C)(C)C)COCCS(C)(C)C)C6=CC7=C(C=C6F)N(C(=N7)[C@@H]8CCCN8C(=O)OC(C)(C)C)COCCS(C)(C)C

DOS

IR

Vibrations