
 CHEMBL371019

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.3269    4.9540    4.9630 C   0  0  0  0  0
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    5.6402   -0.8251   -2.2883 H   0  0  0  0  0
    5.8625   -3.1426   -0.7219 H   0  0  0  0  0
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    2.9561   -0.4801    2.3526 H   0  0  0  0  0
    5.7979    3.8557    2.1901 H   0  0  0  0  0
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    8.7273    4.6137   -0.6210 H   0  0  0  0  0
    7.7628    3.1520   -0.6094 H   0  0  0  0  0
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    8.0450    3.1411    2.8514 H   0  0  0  0  0
    8.0545    5.8920    4.4720 H   0  0  0  0  0
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    9.3168    4.3323    5.5080 H   0  0  0  0  0
    7.9388    7.8404    2.8821 H   0  0  0  0  0
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    8.0319   10.0242    1.3704 H   0  0  0  0  0
    9.6229    9.4173    0.9997 H   0  0  0  0  0
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    8.6024   14.7278    1.9151 H   0  0  0  0  0
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   12.2531   13.2006    0.2464 H   0  0  0  0  0
   11.4787   10.8908    0.6330 H   0  0  0  0  0
    9.6206   11.6841    4.5741 H   0  0  0  0  0
    8.0782   11.7670    5.3740 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL371019

>  <PubChem CID>
11628854

>  <Formula>
C33H40N6O6S

>  <Molecular Weight>
648.779000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(3R,6S,8aS)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC3CCC4N(C3=O)C(CS4)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CC[C@H]4N(C3=O)[C@@H](CS4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C33H40N6O6S/c1-33(2,3)45-32(44)38-25(16-20-17-35-22-12-8-7-11-21(20)22)29(41)36-23-13-14-27-39(31(23)43)26(18-46-27)30(42)37-24(28(34)40)15-19-9-5-4-6-10-19/h4-12,17,23-27,35H,13-16,18H2,1-3H3,(H2,34,40)(H,36,41)(H,37,42)(H,38,44)/t23-,24-,25-,26-,27-/m0/s1

>  <InChI Key>
BCTNVHYDCBUXNU-IRGGMKSGSA-N

