Geometry & MOs

Info

ID:

321074

PubChem CID:

126664634

Reduced:

ClSN4O5C28H43 (1)

Stoich.:

ABC4D5E28F43 (1)

Weight, g/mol:

594.361505

ΔHf, kcal/mol:

-214.37

Dipole, Da:

10.21

IP(EA), eV:

 -9.43(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)N[C@H]2CCCC[C@@H]2CC[C@H]3CN[C@@H]4CCCS(=O)(=O)N3C4)NC(=O)O

DOS

IR

Vibrations