
 CHEMBL142502

115117  0  0  0  0  0  0  0  0999 V2000
    7.1200    5.1719    7.6416 C   0  0  0  0  0
    6.4731    5.1737    6.2504 C   0  0  0  0  0
    4.9922    5.5186    6.3942 C   0  0  0  0  0
    7.2621    6.1267    5.3233 C   0  0  0  0  0
    6.8515    6.1424    3.8314 C   0  0  0  0  0
    5.6422    7.0995    3.5886 C   0  0  0  0  0
    5.4344    7.3867    2.1634 N   0  0  0  0  0
    4.2860    8.2970    1.9236 C   0  0  0  0  0
    4.6749    9.7681    2.1569 C   0  0  0  0  0
    3.4556   10.6903    2.0568 C   0  0  0  0  0
    3.9134   12.4013    2.4815 S   0  0  0  0  0
    2.3009   13.1810    2.2227 C   0  0  0  0  0
    3.8109    8.0674    0.4687 C   0  0  0  0  0
    3.9981    8.8344   -0.4675 O   0  0  0  0  0
    3.1599    6.8782    0.2687 N   0  0  0  0  0
    7.9899    6.5977    3.0106 N   0  0  0  0  0
    8.9297    5.9438    2.2775 C   0  0  0  0  0
    9.6291    6.6201    1.5119 O   0  0  0  0  0
    9.0668    4.4120    2.2543 C   0  0  0  0  0
    9.1657    3.7218    3.6180 C   0  0  0  0  0
    9.6477    2.3114    3.4817 C   0  0  0  0  0
   10.8934    1.7453    3.6521 C   0  0  0  0  0
   10.8626    0.4034    3.3745 N   0  0  0  0  0
    9.6234    0.1447    3.0338 C   0  0  0  0  0
    8.8447    1.2655    3.0907 N   0  0  0  0  0
    7.9938    3.8455    1.4326 N   0  0  0  0  0
    8.0478    3.5078    0.1120 C   0  0  0  0  0
    7.0394    3.0043   -0.3854 O   0  0  0  0  0
    9.3513    3.7417   -0.6715 C   0  0  0  0  0
    9.1676    3.3821   -2.0666 N   0  0  0  0  0
    9.0043    4.1487   -3.1770 C   0  0  0  0  0
    8.3952    3.6189   -4.1154 O   0  0  0  0  0
    9.4290    5.6358   -3.2785 C   0  0  0  0  0
    8.2244    6.5953   -3.1065 C   0  0  0  0  0
    7.6394    6.6260   -1.6954 C   0  0  0  0  0
    8.5915    8.0189   -3.5424 C   0  0  0  0  0
   10.5978    6.0565   -2.5032 N   0  0  0  0  0
   11.8248    6.2856   -3.0943 C   0  0  0  0  0
   12.0186    6.1382   -4.3009 O   0  0  0  0  0
   12.8946    6.9375   -2.1910 C   0  0  0  0  0
   12.7690    8.4548   -2.2628 C   0  0  0  0  0
   12.7920    6.4913   -0.7978 N   0  0  0  0  0
   13.7190    5.8552   -0.0263 C   0  0  0  0  0
   13.3787    5.5367    1.1181 O   0  0  0  0  0
   15.1320    5.5206   -0.5438 C   0  0  0  0  0
   15.0914    4.3359   -1.5239 C   0  0  0  0  0
   16.4551    3.8031   -1.8572 C   0  0  0  0  0
   17.1977    4.1034   -2.9832 C   0  0  0  0  0
   18.3803    3.4188   -2.9154 N   0  0  0  0  0
   18.4318    2.6717   -1.7622 C   0  0  0  0  0
   19.4370    1.8238   -1.2818 C   0  0  0  0  0
   19.2105    1.1751   -0.0646 C   0  0  0  0  0
   18.0261    1.3695    0.6418 C   0  0  0  0  0
   17.0323    2.2227    0.1480 C   0  0  0  0  0
   17.2350    2.8886   -1.0783 C   0  0  0  0  0
   15.7897    6.7378   -1.0833 N   0  0  0  0  0
    8.1712    4.8708    7.5841 H   0  0  0  0  0
    6.6112    4.4674    8.3086 H   0  0  0  0  0
    7.0741    6.1653    8.1013 H   0  0  0  0  0
    6.5459    4.1542    5.8524 H   0  0  0  0  0
    4.8446    6.5883    6.5759 H   0  0  0  0  0
    4.5380    4.9722    7.2286 H   0  0  0  0  0
    4.4351    5.2296    5.4994 H   0  0  0  0  0
    8.3194    5.8377    5.3873 H   0  0  0  0  0
    7.2251    7.1474    5.7274 H   0  0  0  0  0
    6.5819    5.1358    3.5013 H   0  0  0  0  0
    5.8278    8.0371    4.1234 H   0  0  0  0  0
    4.7299    6.6593    3.9948 H   0  0  0  0  0
    5.2915    6.5190    1.6444 H   0  0  0  0  0
    3.4471    8.0244    2.5780 H   0  0  0  0  0
    5.4385   10.0769    1.4308 H   0  0  0  0  0
    5.1174    9.8786    3.1543 H   0  0  0  0  0
    2.6778   10.3599    2.7533 H   0  0  0  0  0
    3.0402   10.6848    1.0456 H   0  0  0  0  0
    2.4021   14.2644    2.3271 H   0  0  0  0  0
    1.5867   12.8245    2.9696 H   0  0  0  0  0
    1.9235   12.9628    1.2201 H   0  0  0  0  0
    2.7867    6.3285    1.0287 H   0  0  0  0  0
    2.7922    6.7177   -0.6619 H   0  0  0  0  0
    7.9908    7.5932    2.8025 H   0  0  0  0  0
   10.0185    4.2273    1.7400 H   0  0  0  0  0
    8.1956    3.6974    4.1220 H   0  0  0  0  0
    9.8527    4.2767    4.2680 H   0  0  0  0  0
   11.8137    2.2333    3.9480 H   0  0  0  0  0
    9.2329   -0.8204    2.7355 H   0  0  0  0  0
    7.8648    1.3091    2.8476 H   0  0  0  0  0
    7.0660    3.7630    1.8247 H   0  0  0  0  0
   10.1242    3.0804   -0.2698 H   0  0  0  0  0
    9.6439    4.7803   -0.5636 H   0  0  0  0  0
    8.7383    2.4734   -2.2107 H   0  0  0  0  0
    9.7245    5.7186   -4.3343 H   0  0  0  0  0
    7.4243    6.2489   -3.7748 H   0  0  0  0  0
    8.3858    6.9118   -0.9496 H   0  0  0  0  0
    7.2261    5.6523   -1.4248 H   0  0  0  0  0
    6.8177    7.3479   -1.6332 H   0  0  0  0  0
    9.3304    8.4685   -2.8708 H   0  0  0  0  0
    7.7057    8.6628   -3.5415 H   0  0  0  0  0
    9.0043    8.0233   -4.5567 H   0  0  0  0  0
   10.4823    6.2948   -1.5306 H   0  0  0  0  0
   13.8555    6.6427   -2.6123 H   0  0  0  0  0
   11.8051    8.7964   -1.8703 H   0  0  0  0  0
   12.8486    8.8048   -3.2979 H   0  0  0  0  0
   13.5583    8.9395   -1.6783 H   0  0  0  0  0
   11.9620    6.7318   -0.2695 H   0  0  0  0  0
   15.7156    5.2253    0.3387 H   0  0  0  0  0
   14.5781    4.6057   -2.4536 H   0  0  0  0  0
   14.4924    3.5255   -1.0877 H   0  0  0  0  0
   16.9793    4.7446   -3.8276 H   0  0  0  0  0
   19.1118    3.4481   -3.6119 H   0  0  0  0  0
   20.3592    1.6672   -1.8316 H   0  0  0  0  0
   19.9695    0.5060    0.3342 H   0  0  0  0  0
   17.8675    0.8520    1.5847 H   0  0  0  0  0
   16.1117    2.3619    0.7074 H   0  0  0  0  0
   15.9247    7.3953   -0.3149 H   0  0  0  0  0
   16.7279    6.4730   -1.3903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  3 61  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  4  5  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  7  1  0  0  0
  6 67  1  0  0  0
  6 68  1  0  0  0
  7  8  1  0  0  0
  7 69  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 70  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
  9 72  1  0  0  0
 10 11  1  0  0  0
 10 73  1  0  0  0
 10 74  1  0  0  0
 11 12  1  0  0  0
 12 75  1  0  0  0
 12 76  1  0  0  0
 12 77  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 78  1  0  0  0
 15 79  1  0  0  0
 16 17  1  0  0  0
 16 80  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 81  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 84  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 25 86  1  0  0  0
 26 27  1  0  0  0
 26 87  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 88  1  0  0  0
 29 89  1  0  0  0
 30 31  1  0  0  0
 30 90  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
 33 91  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 92  1  0  0  0
 35 93  1  0  0  0
 35 94  1  0  0  0
 35 95  1  0  0  0
 36 96  1  0  0  0
 36 97  1  0  0  0
 36 98  1  0  0  0
 37 38  1  0  0  0
 37 99  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40100  1  0  0  0
 41101  1  0  0  0
 41102  1  0  0  0
 41103  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 56  1  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 46 47  1  0  0  0
 46106  1  0  0  0
 46107  1  0  0  0
 47 55  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48108  1  0  0  0
 49 50  1  0  0  0
 49109  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51110  1  0  0  0
 52 53  2  0  0  0
 52111  1  0  0  0
 53 54  1  0  0  0
 53112  1  0  0  0
 54 55  2  0  0  0
 54113  1  0  0  0
 56114  1  0  0  0
 56115  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142502

>  <PubChem CID>
44361989

>  <Formula>
C38H59N11O6S

>  <Molecular Weight>
798.021000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(CNC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CN[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

>  <InChI Std. ID>
InChI=1S/C38H59N11O6S/c1-21(2)13-26(18-43-30(34(40)51)11-12-56-6)47-37(54)31(15-25-17-41-20-45-25)48-32(50)19-44-38(55)33(22(3)4)49-35(52)23(5)46-36(53)28(39)14-24-16-42-29-10-8-7-9-27(24)29/h7-10,16-17,20-23,26,28,30-31,33,42-43H,11-15,18-19,39H2,1-6H3,(H2,40,51)(H,41,45)(H,44,55)(H,46,53)(H,47,54)(H,48,50)(H,49,52)/t23-,26-,28-,30-,31-,33-/m0/s1

>  <InChI Key>
UDEVFJQLUTYZKN-DJVRUULOSA-N

