(3aS,4S,6aR)-Hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]h...
C24H37N5O3S3
129179-83-5 Copyright (C) 2025 ACS
 37 39  0  0  1  0  0  0  0  0999 V2000
    6.1615    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8312    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1649    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4985    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8323    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1660    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4997    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8334    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4997    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1672    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5008    2.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.8345    3.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3904    3.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8279    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6509    1.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    2.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    4.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1682    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5020    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1682    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8357    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8357    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    4.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 24  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  6  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
129179-83-5

> <cas.index.name>
1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-2-oxo-N-[6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]-, (3aS,4S,6aR)-

> <molecular.formula>
C24H37N5O3S3

> <molecular.weight>
539.78

> <boiling.point.predicted>
875.951±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.287±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.898±0.40    Most Acidic Temp: 25 °C

$$$$
