Geometry & MOs

Info

ID:

323019

PubChem CID:

126671735

Reduced:

SN4O4C29H36 (1)

Stoich.:

AB4C4D29E36 (1)

Weight, g/mol:

1026.354833

ΔHf, kcal/mol:

-85.72

Dipole, Da:

5.12

IP(EA), eV:

 -9.34(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[4-[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]cyclobutyl]oxypyrimidin-4-yl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C4CCC4)C5=CC(=NO5)C(C)(C)C)O

DOS

IR

Vibrations