4,5-Dihydro-5-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-oxo-N-[(1R,2S)-2-[(...
C27H30N6O3S
2101524-34-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.1792 4.4987 0.0 0
M  V30 2 N 6.7562 3.9100 0.0 0
M  V30 3 O 8.3808 6.0255 0.0 0
M  V30 4 O 13.9803 6.7043 0.0 0
M  V30 5 C 15.5148 6.6982 0.0 0
M  V30 6 C 20.1348 4.0307 0.0 0
M  V30 7 C 20.9048 2.6970 0.0 0
M  V30 8 C 22.4449 2.6970 0.0 0
M  V30 9 C 20.1348 1.3634 0.0 0
M  V30 10 N 3.5433 2.9596 0.0 0
M  V30 11 C 2.0290 2.6796 0.0 0
M  V30 12 C 1.5143 1.2282 0.0 0
M  V30 13 O 1.0293 3.8510 0.0 0
M  V30 14 C 0.0000 0.9480 0.0 0
M  V30 15 C 11.6889 2.7260 0.0 0
M  V30 16 C 13.2075 2.6824 0.0 0
M  V30 17 C 10.8969 4.0067 0.0 0
M  V30 18 C 10.8248 1.4927 0.0 0
M  V30 19 N 13.9747 4.0307 0.0 0
M  V30 20 C 13.8962 1.2924 0.0 0
M  V30 21 C 9.4006 3.5608 0.0 0
M  V30 22 N 11.6740 5.3525 0.0 0
M  V30 23 S 9.3565 2.0236 0.0 0
M  V30 24 N 11.5235 0.1046 0.0 0
M  V30 25 C 13.2132 5.3690 0.0 0
M  V30 26 C 13.0594 0.0000 0.0 0
M  V30 27 C 15.5148 4.0307 0.0 0
M  V30 28 C 16.2848 5.3645 0.0 0
M  V30 29 C 16.2848 2.6970 0.0 0
M  V30 30 C 17.8248 5.3645 0.0 0
M  V30 31 N 17.8248 2.6970 0.0 0
M  V30 32 C 18.5948 4.0307 0.0 0
M  V30 33 C 5.5347 4.8480 0.0 0 CFG=2
M  V30 34 C 4.0579 4.4111 0.0 0 CFG=1
M  V30 35 C 5.5756 6.3874 0.0 0
M  V30 36 C 3.1861 5.6807 0.0 0
M  V30 37 C 4.1242 6.9021 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 21
M  V30 4 1 33 2 CFG=1
M  V30 5 2 4 25
M  V30 6 1 5 28
M  V30 7 1 6 7
M  V30 8 1 6 32
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 10 11
M  V30 12 1 34 10 CFG=1
M  V30 13 1 11 12
M  V30 14 2 11 13
M  V30 15 2 12 14
M  V30 16 2 15 16
M  V30 17 1 15 17
M  V30 18 1 15 18
M  V30 19 1 16 19
M  V30 20 1 16 20
M  V30 21 2 17 21
M  V30 22 1 17 22
M  V30 23 1 18 23
M  V30 24 2 18 24
M  V30 25 1 19 25
M  V30 26 1 19 27
M  V30 27 2 20 26
M  V30 28 1 21 23
M  V30 29 1 22 25
M  V30 30 1 24 26
M  V30 31 1 27 28
M  V30 32 2 27 29
M  V30 33 2 28 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 2 31 32
M  V30 37 1 33 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 37
M  V30 41 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 33 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2101524-34-7

> <cas.index.name>
3H-1-Thia-3,5,8-triazaacenaphthylene-2-carboxamide, 4,5-dihydro-5-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-oxo-N-[(1R,2S)-2-[(1-oxo-2-propen-1-yl)amino]cyclopentyl]-

> <molecular.formula>
C27H30N6O3S

> <molecular.weight>
518.63

> <boiling.point.predicted>
843.6±65.0 °C    Press: 760 Torr

> <density.predicted>
1.36±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.60±0.20    Most Acidic Temp: 25 °C

$$$$
