Geometry & MOs

Info

ID:

323017

PubChem CID:

126671720

Reduced:

ClFS2O6N9C53H59 (1)

Stoich.:

ABC2D6E9F53G59 (1)

Weight, g/mol:

984.379316

ΔHf, kcal/mol:

-178.79

Dipole, Da:

12.13

IP(EA), eV:

 -8.93(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-tert-butyl-5-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]ethoxy]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOC4=CC(=C(C=C4)F)CCC(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations