Geometry & MOs

Info

ID:

321046

PubChem CID:

126664543

Reduced:

ClSN4O5C28H45 (1)

Stoich.:

ABC4D5E28F45 (1)

Weight, g/mol:

610.259184

ΔHf, kcal/mol:

-221.02

Dipole, Da:

7.56

IP(EA), eV:

 -8.43(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

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(N3C4)(O)O)NC(=O)O

DOS

IR

Vibrations