
 CHEMBL329524

 72 73  0  0  0  0  0  0  0  0999 V2000
    6.7687   -0.0632   -2.7234 C   0  0  0  0  0
    5.7347    1.0399   -2.4976 C   0  0  0  0  0
    4.6478    0.9251   -3.5742 C   0  0  0  0  0
    5.0836    0.9792   -1.0966 C   0  0  0  0  0
    5.9296    1.4406    0.1048 C   0  0  0  0  0
    7.0821    0.4767    0.4841 C   0  0  0  0  0
    8.2732    0.7629    0.3647 O   0  0  0  0  0
    6.6733   -0.7454    0.9794 N   0  0  0  0  0
    7.6358   -1.7794    1.3480 C   0  0  0  0  0
    7.1187   -2.5980    2.5217 C   0  0  0  0  0
    7.8476   -2.6762    0.1244 C   0  0  0  0  0
    7.0156   -3.4806   -0.2891 O   0  0  0  0  0
    9.0048   -2.4558   -0.5688 N   0  0  0  0  0
    6.4042    2.8100   -0.0688 N   0  0  0  0  0
    6.7059    3.6010    1.0326 C   0  0  0  0  0
    6.5275    3.2083    2.1794 O   0  0  0  0  0
    7.3534    4.9581    0.6709 C   0  0  0  0  0
    7.3402    5.9294    1.8578 C   0  0  0  0  0
    5.9906    6.5092    2.1702 C   0  0  0  0  0
    5.0413    5.9550    3.0073 C   0  0  0  0  0
    3.9729    6.8049    3.0789 N   0  0  0  0  0
    4.2036    7.9218    2.3123 C   0  0  0  0  0
    3.4079    9.0571    2.1144 C   0  0  0  0  0
    3.9026   10.0561    1.2715 C   0  0  0  0  0
    5.1395    9.9175    0.6468 C   0  0  0  0  0
    5.9235    8.7761    0.8575 C   0  0  0  0  0
    5.4536    7.7575    1.7121 C   0  0  0  0  0
    8.7360    4.6741    0.2635 N   0  0  0  0  0
    9.0393    4.2373   -0.9899 C   0  0  0  0  0
    8.2480    4.2197   -1.9205 O   0  0  0  0  0
   10.2930    3.7339   -0.9893 O   0  0  0  0  0
   10.7945    2.9825   -2.1256 C   0  0  0  0  0
   12.1414    2.4121   -1.6534 C   0  0  0  0  0
    9.8838    1.8047   -2.4815 C   0  0  0  0  0
   11.0271    3.8918   -3.3350 C   0  0  0  0  0
    7.6180    0.0370   -2.0502 H   0  0  0  0  0
    7.1638   -0.0174   -3.7431 H   0  0  0  0  0
    6.3310   -1.0554   -2.5751 H   0  0  0  0  0
    6.2246    2.0091   -2.6410 H   0  0  0  0  0
    4.1020   -0.0204   -3.4884 H   0  0  0  0  0
    5.0851    0.9747   -4.5767 H   0  0  0  0  0
    3.9268    1.7440   -3.4885 H   0  0  0  0  0
    4.7145   -0.0386   -0.9201 H   0  0  0  0  0
    4.1923    1.6230   -1.1163 H   0  0  0  0  0
    5.2636    1.4509    0.9790 H   0  0  0  0  0
    5.7144   -1.0395    0.8390 H   0  0  0  0  0
    8.5867   -1.3125    1.6309 H   0  0  0  0  0
    6.1657   -3.0873    2.2879 H   0  0  0  0  0
    6.9579   -1.9607    3.3986 H   0  0  0  0  0
    7.8361   -3.3805    2.7941 H   0  0  0  0  0
    9.5023   -1.5781   -0.4548 H   0  0  0  0  0
    9.1142   -2.9463   -1.4471 H   0  0  0  0  0
    6.8764    3.0535   -0.9382 H   0  0  0  0  0
    6.8132    5.3867   -0.1805 H   0  0  0  0  0
    8.0308    6.7588    1.6508 H   0  0  0  0  0
    7.7380    5.4410    2.7577 H   0  0  0  0  0
    5.0447    5.0275    3.5665 H   0  0  0  0  0
    3.1408    6.6487    3.6299 H   0  0  0  0  0
    2.4452    9.1677    2.6019 H   0  0  0  0  0
    3.3126   10.9534    1.1029 H   0  0  0  0  0
    5.5047   10.7052   -0.0070 H   0  0  0  0  0
    6.8890    8.6857    0.3697 H   0  0  0  0  0
    9.3913    4.3675    0.9705 H   0  0  0  0  0
   12.8497    3.2170   -1.4258 H   0  0  0  0  0
   12.5906    1.7570   -2.4043 H   0  0  0  0  0
   12.0147    1.8411   -0.7269 H   0  0  0  0  0
    8.9131    2.1330   -2.8663 H   0  0  0  0  0
    9.6908    1.1930   -1.5996 H   0  0  0  0  0
   10.3340    1.1646   -3.2491 H   0  0  0  0  0
   10.0940    4.3309   -3.6972 H   0  0  0  0  0
   11.4809    3.3381   -4.1633 H   0  0  0  0  0
   11.6878    4.7273   -3.0743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
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 11 12  2  0  0  0
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 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 58  1  0  0  0
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 22 23  2  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 26 62  1  0  0  0
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 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
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 35 71  1  0  0  0
 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329524

>  <PubChem CID>
44326837

>  <Formula>
C25H37N5O5

>  <Molecular Weight>
487.601000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C25H37N5O5/c1-14(2)11-19(22(32)28-15(3)21(26)31)29-23(33)20(30-24(34)35-25(4,5)6)12-16-13-27-18-10-8-7-9-17(16)18/h7-10,13-15,19-20,27H,11-12H2,1-6H3,(H2,26,31)(H,28,32)(H,29,33)(H,30,34)/t15-,19-,20-/m0/s1

>  <InChI Key>
HKHAAIISQKVNDB-YSSFQJQWSA-N

