3-[[4-[1-[[1-[6-[[[(3S)-2,6-Dioxo-3-piperidinyl]amino]carbonyl]-3-pyridinyl]-...
C42H54N12O5
2649400-34-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  59 66 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 12.0857 4.0011 0.0 0
M  V30 2 C 10.5457 1.3338 0.0 0
M  V30 3 N 9.7757 0.0000 0.0 0
M  V30 4 O 12.0857 1.3338 0.0 0
M  V30 5 O 3.1864 10.7128 0.0 0
M  V30 6 C 0.0000 9.6774 0.0 0
M  V30 7 C 17.4757 13.3369 0.0 0
M  V30 8 C 28.2558 13.3369 0.0 0
M  V30 9 N 29.0258 14.6706 0.0 0
M  V30 10 O 29.0258 12.0033 0.0 0
M  V30 11 O 30.5658 17.3380 0.0 0
M  V30 12 O 35.1858 14.6706 0.0 0
M  V30 13 C 8.2357 5.3347 0.0 0
M  V30 14 N 9.7757 5.3347 0.0 0
M  V30 15 C 7.4656 4.0011 0.0 0
M  V30 16 C 10.5457 4.0011 0.0 0
M  V30 17 N 8.2357 2.6674 0.0 0
M  V30 18 C 9.7757 2.6674 0.0 0
M  V30 19 N 7.4656 6.6685 0.0 0
M  V30 20 C 5.9256 6.6685 0.0 0
M  V30 21 C 8.2357 8.0022 0.0 0
M  V30 22 C 5.1556 8.0022 0.0 0 CFG=2
M  V30 23 C 7.4656 9.3358 0.0 0
M  V30 24 C 5.9256 9.3358 0.0 0
M  V30 25 N 3.6156 8.0022 0.0 0
M  V30 26 C 2.7104 9.2481 0.0 0
M  V30 27 C 2.7104 6.7563 0.0 0
M  V30 28 N 1.2459 8.7722 0.0 0
M  V30 29 C 1.2459 7.2322 0.0 0
M  V30 30 C 12.8557 5.3347 0.0 0
M  V30 31 C 14.3957 5.3347 0.0 0
M  V30 32 C 12.0857 6.6685 0.0 0
M  V30 33 C 15.1657 6.6685 0.0 0
M  V30 34 C 12.8557 8.0022 0.0 0
M  V30 35 C 14.3957 8.0022 0.0 0
M  V30 36 C 15.1657 9.3358 0.0 0
M  V30 37 C 14.3957 10.6695 0.0 0
M  V30 38 C 16.7057 9.3358 0.0 0
M  V30 39 C 15.1657 12.0033 0.0 0
M  V30 40 C 17.4757 10.6695 0.0 0
M  V30 41 N 16.7057 12.0033 0.0 0
M  V30 42 C 19.0157 13.3369 0.0 0
M  V30 43 C 19.7857 12.0033 0.0 0
M  V30 44 C 19.7857 14.6706 0.0 0
M  V30 45 C 21.3257 12.0033 0.0 0
M  V30 46 C 21.3257 14.6706 0.0 0
M  V30 47 N 22.0957 13.3369 0.0 0
M  V30 48 C 23.6357 13.3369 0.0 0
M  V30 49 C 24.4057 12.0033 0.0 0
M  V30 50 C 24.4057 14.6706 0.0 0
M  V30 51 C 25.9457 12.0033 0.0 0
M  V30 52 N 25.9457 14.6706 0.0 0
M  V30 53 C 26.7157 13.3369 0.0 0
M  V30 54 C 30.5658 14.6706 0.0 0 CFG=1
M  V30 55 C 31.3358 16.0042 0.0 0
M  V30 56 C 31.3358 13.3369 0.0 0
M  V30 57 N 32.8758 16.0042 0.0 0
M  V30 58 C 32.8758 13.3369 0.0 0
M  V30 59 C 33.6458 14.6706 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 16
M  V30 2 1 1 30
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 2 18
M  V30 6 2 5 26
M  V30 7 1 6 28
M  V30 8 1 7 41
M  V30 9 1 7 42
M  V30 10 1 8 9
M  V30 11 2 8 10
M  V30 12 1 8 53
M  V30 13 1 54 9 CFG=3
M  V30 14 2 11 55
M  V30 15 2 12 59
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 13 19
M  V30 19 1 14 16
M  V30 20 2 15 17
M  V30 21 2 16 18
M  V30 22 1 17 18
M  V30 23 1 19 20
M  V30 24 1 19 21
M  V30 25 1 20 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 1 22 25 CFG=3
M  V30 29 1 23 24
M  V30 30 1 25 26
M  V30 31 1 25 27
M  V30 32 1 26 28
M  V30 33 1 27 29
M  V30 34 1 28 29
M  V30 35 2 30 31
M  V30 36 1 30 32
M  V30 37 1 31 33
M  V30 38 2 32 34
M  V30 39 2 33 35
M  V30 40 1 34 35
M  V30 41 1 35 36
M  V30 42 1 36 37
M  V30 43 1 36 38
M  V30 44 1 37 39
M  V30 45 1 38 40
M  V30 46 1 39 41
M  V30 47 1 40 41
M  V30 48 1 42 43
M  V30 49 1 42 44
M  V30 50 1 43 45
M  V30 51 1 44 46
M  V30 52 1 45 47
M  V30 53 1 46 47
M  V30 54 1 47 48
M  V30 55 1 48 49
M  V30 56 2 48 50
M  V30 57 2 49 51
M  V30 58 1 50 52
M  V30 59 1 51 53
M  V30 60 2 52 53
M  V30 61 1 54 55
M  V30 62 1 54 56
M  V30 63 1 55 57
M  V30 64 1 56 58
M  V30 65 1 57 59
M  V30 66 1 58 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 54)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2649400-34-8

> <cas.index.name>
2-Pyrazinecarboxamide, 3-[[4-[1-[[1-[6-[[[(3S)-2,6-dioxo-3-piperidinyl]amino]carbonyl]-3-pyridinyl]-4-piperidinyl]methyl]-4-piperidinyl]phenyl]amino]-5-[(3R)-3-(3-methyl-2-oxo-1-imidazolidinyl)-1-piperidinyl]-

> <molecular.formula>
C42H54N12O5

> <molecular.weight>
806.96

> <boiling.point.predicted>
1052.9±65.0 °C    Press: 760 Torr

> <density.predicted>
1.41±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.60±0.40    Most Acidic Temp: 25 °C

$$$$
