Geometry & MOs

Info

ID:

321021

PubChem CID:

126664454

Reduced:

SF2N4O6C32H42 (1)

Stoich.:

AB2C4D6E32F42 (1)

Weight, g/mol:

652.378905

ΔHf, kcal/mol:

-311.81

Dipole, Da:

8.68

IP(EA), eV:

 -9.36(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-N-[(2S)-butan-2-yl]-3-(4-chlorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-(2,2-dimethyloxan-4-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@@H](O1)C)C(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)O

DOS

IR

Vibrations