Phenylmethyl N-[(5S)-5-[[(2R,3S)-3-(formylhydroxyamino)-2-(2-methylpropyl)-1-...
C28H41N5O6S
866924-39-2 Copyright (C) 2024 ACS
 40 41  0  0  1  0  0  0  0  0999 V2000
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    4.0012    8.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0012    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.2199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685   13.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3360    3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0033    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0045    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0045    4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9144    1.4646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    9.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 12 17  1  0  0  0  0
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 13 19  1  1  0  0  0
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 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 38 40  2  0  0  0  0
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M  END
> <cas.rn>
866924-39-2

> <cas.index.name>
Carbamic acid, N-[(5S)-5-[[(2R,3S)-3-(formylhydroxyamino)-2-(2-methylpropyl)-1-oxohexyl]amino]-6-oxo-6-(2-thiazolylamino)hexyl]-, phenylmethyl ester

> <molecular.formula>
C28H41N5O6S

> <molecular.weight>
575.72

> <density.predicted>
1.229±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.494±0.69    Most Acidic Temp: 25 °C

$$$$
