Geometry & MOs

Info

ID:

325866

PubChem CID:

126685344

Reduced:

SF2N4O6C33H44 (1)

Stoich.:

AB2C4D6E33F44 (1)

Weight, g/mol:

644.304385

ΔHf, kcal/mol:

-307.8

Dipole, Da:

2.66

IP(EA), eV:

 -9.18(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R,2S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@H](O1)C)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)OC

DOS

IR

Vibrations