(2S)-2-[2-Chloro-5-[[5-[[[(1S)-1-[4-(1,1-dimethylethyl)phenyl]ethyl]amino]car...
C33H37ClN2O4
1415321-64-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 13.9948 7.2919 0.0 0
M  V30 2 C 11.2841 11.9867 0.0 0
M  V30 3 C 14.3450 10.6239 0.0 0
M  V30 4 C 6.7238 8.0022 0.0 0
M  V30 5 N 5.9538 6.6685 0.0 0
M  V30 6 O 5.9538 9.3358 0.0 0
M  V30 7 C 4.4137 6.6685 0.0 0 CFG=2
M  V30 8 C 3.6437 8.0022 0.0 0
M  V30 9 O 19.2130 6.1828 0.0 0
M  V30 10 C 18.8928 4.6763 0.0 0 CFG=1
M  V30 11 C 20.0372 3.6459 0.0 0
M  V30 12 C 17.4281 4.2004 0.0 0
M  V30 13 O 21.5020 4.1217 0.0 0
M  V30 14 O 19.7171 2.1394 0.0 0
M  V30 15 Cl 19.8533 9.1955 0.0 0
M  V30 16 C 1.3337 1.3337 0.0 0
M  V30 17 C 2.6673 0.5637 0.0 0
M  V30 18 C 0.5637 0.0000 0.0 0
M  V30 19 C 0.0000 2.1037 0.0 0
M  V30 20 C 11.3439 8.0022 0.0 0
M  V30 21 C 10.5739 9.3358 0.0 0
M  V30 22 N 12.8504 8.3223 0.0 0
M  V30 23 C 10.5739 6.6685 0.0 0
M  V30 24 C 9.0338 9.3358 0.0 0
M  V30 25 C 11.6045 10.4804 0.0 0
M  V30 26 C 13.0113 9.8539 0.0 0
M  V30 27 C 9.0338 6.6685 0.0 0
M  V30 28 C 8.2638 8.0022 0.0 0
M  V30 29 C 15.4595 7.7678 0.0 0
M  V30 30 C 16.6039 6.7373 0.0 0
M  V30 31 C 15.7796 9.2742 0.0 0
M  V30 32 C 18.0686 7.2132 0.0 0
M  V30 33 C 17.2442 9.7501 0.0 0
M  V30 34 C 18.3888 8.7195 0.0 0
M  V30 35 C 3.6437 5.3348 0.0 0
M  V30 36 C 4.4137 4.0010 0.0 0
M  V30 37 C 2.1037 5.3348 0.0 0
M  V30 38 C 3.6437 2.6673 0.0 0
M  V30 39 C 1.3337 4.0010 0.0 0
M  V30 40 C 2.1037 2.6673 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 22
M  V30 2 1 1 29
M  V30 3 1 2 25
M  V30 4 1 3 26
M  V30 5 1 4 5
M  V30 6 2 4 6
M  V30 7 1 4 28
M  V30 8 1 5 7
M  V30 9 1 7 8 CFG=3
M  V30 10 1 7 35
M  V30 11 1 9 10
M  V30 12 1 9 32
M  V30 13 1 10 11
M  V30 14 1 10 12 CFG=3
M  V30 15 1 11 13
M  V30 16 2 11 14
M  V30 17 1 15 34
M  V30 18 1 16 17
M  V30 19 1 16 18
M  V30 20 1 16 19
M  V30 21 1 16 40
M  V30 22 1 20 21
M  V30 23 1 20 22
M  V30 24 2 20 23
M  V30 25 2 21 24
M  V30 26 1 21 25
M  V30 27 1 22 26
M  V30 28 1 23 27
M  V30 29 1 24 28
M  V30 30 2 25 26
M  V30 31 2 27 28
M  V30 32 2 29 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 2 31 33
M  V30 36 2 32 34
M  V30 37 1 33 34
M  V30 38 2 35 36
M  V30 39 1 35 37
M  V30 40 1 36 38
M  V30 41 2 37 39
M  V30 42 2 38 40
M  V30 43 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1415321-64-0

> <cas.index.name>
Propanoic acid, 2-[2-chloro-5-[[5-[[[(1S)-1-[4-(1,1-dimethylethyl)phenyl]ethyl]amino]carbonyl]-2,3-dimethyl-1H-indol-1-yl]methyl]phenoxy]-, (2S)-

> <molecular.formula>
C33H37ClN2O4

> <molecular.weight>
561.11

> <boiling.point.predicted>
773.7±60.0 °C    Press: 760 Torr

> <density.predicted>
1.19±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.11±0.10    Most Acidic Temp: 25 °C

$$$$
