Geometry & MOs

Info

ID:

319117

PubChem CID:

126654950

Reduced:

ClS2O7N8C54H57 (1)

Stoich.:

AB2C7D8E54F57 (1)

Weight, g/mol:

997.364669

ΔHf, kcal/mol:

-134.97

Dipole, Da:

12.33

IP(EA), eV:

 -8.77(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-[4-[2-[(2R)-1-[[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]propan-2-yl]oxypyridin-4-yl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=CC=C(C=C2)C(C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4=CC5=C(O4)C=CC(=C5)OCCNC(=O)C[C@H]6C7=NN=C(N7C8=C(C(=C(S8)C)C)C(=N6)C9=CC=C(C=C9)Cl)C)O

DOS

IR

Vibrations