
 CHEMBL438279

150156  0  0  0  0  0  0  0  0999 V2000
    0.0857   -2.4871    0.8166 C   0  0  0  0  0
    1.6105   -2.5940    0.9300 C   0  0  0  0  0
    2.1772   -3.2531   -0.3322 C   0  0  0  0  0
    2.2409   -1.2154    1.2464 C   0  0  0  0  0
    3.7256   -1.3361    1.6949 C   0  0  0  0  0
    4.2486   -2.4025    2.0066 O   0  0  0  0  0
    4.3742   -0.1318    1.8581 N   0  0  0  0  0
    5.7542   -0.0317    2.3246 C   0  0  0  0  0
    6.7278   -0.4169    1.2124 C   0  0  0  0  0
    5.9973    1.4296    2.7344 C   0  0  0  0  0
    6.1457    2.3154    1.8863 O   0  0  0  0  0
    5.9359    1.8247    4.0361 N   0  0  0  0  0
    5.6198    1.0917    5.2723 C   0  0  0  0  0
    4.2277    0.4338    5.2586 C   0  0  0  0  0
    3.7756    0.0736    6.6339 C   0  0  0  0  0
    2.9649    0.7093    7.5474 C   0  0  0  0  0
    2.8883   -0.0105    8.7110 N   0  0  0  0  0
    3.6159   -1.0849    8.5074 C   0  0  0  0  0
    4.1685   -1.0861    7.2599 N   0  0  0  0  0
    6.7537    0.0955    5.6278 C   0  0  0  0  0
    6.5739   -1.1243    5.5562 O   0  0  0  0  0
    7.9905    0.6049    5.9680 N   0  0  0  0  0
    9.1715   -0.2347    5.8909 C   0  0  0  0  0
   10.2704    0.7510    5.5409 C   0  0  0  0  0
    9.8913    1.9773    6.3599 C   0  0  0  0  0
    8.3467    1.9740    6.3722 C   0  0  0  0  0
    7.8087    2.3513    7.7827 C   0  0  0  0  0
    8.1560    3.7282    8.1357 N   0  0  0  0  0
    7.6157    4.1794    9.4460 C   0  0  0  0  0
    8.2535    3.4820   10.6676 C   0  0  0  0  0
    7.5474    3.8169   11.9656 C   0  0  0  0  0
    6.4411    3.0673   12.3893 C   0  0  0  0  0
    5.7804    3.3902   13.5769 C   0  0  0  0  0
    6.2123    4.4679   14.3476 C   0  0  0  0  0
    7.3078    5.2221   13.9339 C   0  0  0  0  0
    7.9741    4.8969   12.7512 C   0  0  0  0  0
    7.9148    5.6981    9.5053 C   0  0  0  0  0
    8.9875    6.1747    9.8652 O   0  0  0  0  0
    6.9250    6.5057    9.0191 N   0  0  0  0  0
    2.0638   -0.2631    0.1378 N   0  0  0  0  0
    1.9622    1.0897    0.3558 C   0  0  0  0  0
    2.0633    1.5721    1.4835 O   0  0  0  0  0
    1.7243    1.9614   -0.8963 C   0  0  0  0  0
    0.2974    1.7790   -1.3894 C   0  0  0  0  0
    1.9750    3.3439   -0.4926 N   0  0  0  0  0
    2.9206    4.2181   -0.9356 C   0  0  0  0  0
    3.3692    5.0320   -0.1247 O   0  0  0  0  0
    3.4042    4.2408   -2.3969 C   0  0  0  0  0
    4.3756    3.1024   -2.7311 C   0  0  0  0  0
    5.3352    3.5120   -3.8075 C   0  0  0  0  0
    5.2429    3.2169   -5.1531 C   0  0  0  0  0
    6.2802    3.8362   -5.7988 N   0  0  0  0  0
    7.0637    4.5166   -4.8968 C   0  0  0  0  0
    8.2137    5.2863   -5.1039 C   0  0  0  0  0
    8.7978    5.8909   -3.9874 C   0  0  0  0  0
    8.2511    5.7308   -2.7165 C   0  0  0  0  0
    7.1023    4.9546   -2.5264 C   0  0  0  0  0
    6.4961    4.3323   -3.6371 C   0  0  0  0  0
    2.2503    4.2876   -3.2965 N   0  0  0  0  0
    1.5559    5.3638   -3.7618 C   0  0  0  0  0
    0.4521    5.1250   -4.2647 O   0  0  0  0  0
    2.1105    6.8074   -3.7341 C   0  0  0  0  0
    2.3585    7.3527   -2.3172 C   0  0  0  0  0
    2.3287    8.8451   -2.2569 C   0  0  0  0  0
    1.4188    9.7301   -1.7207 C   0  0  0  0  0
    1.8097   11.0263   -1.9381 N   0  0  0  0  0
    2.9608   10.9397   -2.5651 C   0  0  0  0  0
    3.3128    9.6399   -2.7927 N   0  0  0  0  0
    3.2970    6.8842   -4.5976 N   0  0  0  0  0
    3.3375    7.1326   -5.9406 C   0  0  0  0  0
    4.4007    6.9146   -6.5307 O   0  0  0  0  0
    2.1290    7.6827   -6.6842 C   0  0  0  0  0
    2.2263    9.1753   -6.9192 C   0  0  0  0  0
    3.0236    9.6466   -7.9781 C   0  0  0  0  0
    3.1600   11.0136   -8.2191 C   0  0  0  0  0
    2.5025   11.9283   -7.4044 C   0  0  0  0  0
    1.7161   11.4735   -6.3466 C   0  0  0  0  0
    1.6013   10.1041   -6.0720 C   0  0  0  0  0
    0.6693    9.6813   -5.1062 N   0  0  0  0  0
   -0.3432   -2.0558    1.7272 H   0  0  0  0  0
   -0.3612   -3.4772    0.6756 H   0  0  0  0  0
   -0.2138   -1.8609   -0.0305 H   0  0  0  0  0
    1.8230   -3.2659    1.7723 H   0  0  0  0  0
    1.9014   -2.7046   -1.2385 H   0  0  0  0  0
    1.7861   -4.2714   -0.4360 H   0  0  0  0  0
    3.2682   -3.3233   -0.2956 H   0  0  0  0  0
    1.7190   -0.8028    2.1212 H   0  0  0  0  0
    3.8235    0.7241    1.8014 H   0  0  0  0  0
    5.8985   -0.7128    3.1621 H   0  0  0  0  0
    6.5696    0.1875    0.3116 H   0  0  0  0  0
    6.6066   -1.4669    0.9268 H   0  0  0  0  0
    7.7637   -0.2701    1.5363 H   0  0  0  0  0
    6.0465    2.8285    4.1220 H   0  0  0  0  0
    5.6035    1.8641    6.0468 H   0  0  0  0  0
    4.2110   -0.4678    4.6385 H   0  0  0  0  0
    3.4995    1.1265    4.8173 H   0  0  0  0  0
    2.4426    1.6513    7.4366 H   0  0  0  0  0
    3.7805   -1.8852    9.2166 H   0  0  0  0  0
    4.7916   -1.7895    6.8756 H   0  0  0  0  0
    9.0648   -1.0265    5.1437 H   0  0  0  0  0
    9.3319   -0.6848    6.8768 H   0  0  0  0  0
   11.2693    0.3736    5.7757 H   0  0  0  0  0
   10.2346    0.9953    4.4723 H   0  0  0  0  0
   10.3002    1.8682    7.3721 H   0  0  0  0  0
   10.2968    2.9011    5.9358 H   0  0  0  0  0
    7.9589    2.6672    5.6187 H   0  0  0  0  0
    8.2172    1.6429    8.5124 H   0  0  0  0  0
    6.7215    2.2341    7.8113 H   0  0  0  0  0
    9.1714    3.8521    8.1609 H   0  0  0  0  0
    6.5267    4.0428    9.4533 H   0  0  0  0  0
    9.3181    3.7352   10.7566 H   0  0  0  0  0
    8.2213    2.3921   10.5526 H   0  0  0  0  0
    6.0853    2.2241   11.8013 H   0  0  0  0  0
    4.9264    2.8007   13.9006 H   0  0  0  0  0
    5.6956    4.7210   15.2695 H   0  0  0  0  0
    7.6451    6.0662   14.5300 H   0  0  0  0  0
    8.8271    5.5001   12.4437 H   0  0  0  0  0
    6.1734    6.1273    8.4605 H   0  0  0  0  0
    7.1377    7.4903    8.9364 H   0  0  0  0  0
    2.2669   -0.5907   -0.7977 H   0  0  0  0  0
    2.4351    1.6557   -1.6610 H   0  0  0  0  0
   -0.4277    2.0139   -0.6020 H   0  0  0  0  0
    0.1195    0.7449   -1.7036 H   0  0  0  0  0
    0.0847    2.4327   -2.2406 H   0  0  0  0  0
    1.7942    3.5067    0.4982 H   0  0  0  0  0
    3.9423    5.1829   -2.5055 H   0  0  0  0  0
    3.8401    2.2107   -3.0751 H   0  0  0  0  0
    4.9451    2.8084   -1.8408 H   0  0  0  0  0
    4.5164    2.6440   -5.7140 H   0  0  0  0  0
    6.4399    3.8224   -6.7969 H   0  0  0  0  0
    8.6366    5.4190   -6.0943 H   0  0  0  0  0
    9.6911    6.4979   -4.1158 H   0  0  0  0  0
    8.7199    6.2122   -1.8617 H   0  0  0  0  0
    6.6886    4.8386   -1.5279 H   0  0  0  0  0
    1.7110    3.4392   -3.4022 H   0  0  0  0  0
    1.3189    7.4123   -4.1777 H   0  0  0  0  0
    3.3325    7.0408   -1.9298 H   0  0  0  0  0
    1.5978    6.9587   -1.6319 H   0  0  0  0  0
    0.4945    9.5027   -1.2047 H   0  0  0  0  0
    3.5745   11.7697   -2.8883 H   0  0  0  0  0
    4.1341    9.3265   -3.2940 H   0  0  0  0  0
    4.1511    6.4362   -4.2827 H   0  0  0  0  0
    1.1867    7.4026   -6.2102 H   0  0  0  0  0
    2.0927    7.1712   -7.6560 H   0  0  0  0  0
    3.5459    8.9411   -8.6223 H   0  0  0  0  0
    3.7738   11.3612   -9.0458 H   0  0  0  0  0
    2.5911   12.9941   -7.5966 H   0  0  0  0  0
    1.1885   12.1996   -5.7326 H   0  0  0  0  0
   -0.2515    9.5745   -5.5277 H   0  0  0  0  0
    0.5994   10.3537   -4.3386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  1 82  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 83  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  3 86  1  0  0  0
  4 40  1  0  0  0
  4  5  1  0  0  0
  4 87  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 88  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  9 90  1  0  0  0
  9 91  1  0  0  0
  9 92  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 93  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 94  1  0  0  0
 14 15  1  0  0  0
 14 95  1  0  0  0
 14 96  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 97  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 98  1  0  0  0
 19 99  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23100  1  0  0  0
 23101  1  0  0  0
 24 25  1  0  0  0
 24102  1  0  0  0
 24103  1  0  0  0
 25 26  1  0  0  0
 25104  1  0  0  0
 25105  1  0  0  0
 26 27  1  0  0  0
 26106  1  0  0  0
 27 28  1  0  0  0
 27107  1  0  0  0
 27108  1  0  0  0
 28 29  1  0  0  0
 28109  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29110  1  0  0  0
 30 31  1  0  0  0
 30111  1  0  0  0
 30112  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32113  1  0  0  0
 33 34  2  0  0  0
 33114  1  0  0  0
 34 35  1  0  0  0
 34115  1  0  0  0
 35 36  2  0  0  0
 35116  1  0  0  0
 36117  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39118  1  0  0  0
 39119  1  0  0  0
 40 41  1  0  0  0
 40120  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43121  1  0  0  0
 44122  1  0  0  0
 44123  1  0  0  0
 44124  1  0  0  0
 45 46  1  0  0  0
 45125  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 59  1  0  0  0
 48 49  1  0  0  0
 48126  1  0  0  0
 49 50  1  0  0  0
 49127  1  0  0  0
 49128  1  0  0  0
 50 58  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51129  1  0  0  0
 52 53  1  0  0  0
 52130  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54131  1  0  0  0
 55 56  2  0  0  0
 55132  1  0  0  0
 56 57  1  0  0  0
 56133  1  0  0  0
 57 58  2  0  0  0
 57134  1  0  0  0
 59 60  1  0  0  0
 59135  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 69  1  0  0  0
 62 63  1  0  0  0
 62136  1  0  0  0
 63 64  1  0  0  0
 63137  1  0  0  0
 63138  1  0  0  0
 64 65  2  0  0  0
 64 68  1  0  0  0
 65 66  1  0  0  0
 65139  1  0  0  0
 66 67  2  0  0  0
 67 68  1  0  0  0
 67140  1  0  0  0
 68141  1  0  0  0
 69 70  1  0  0  0
 69142  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72143  1  0  0  0
 72144  1  0  0  0
 73 74  2  0  0  0
 73 78  1  0  0  0
 74 75  1  0  0  0
 74145  1  0  0  0
 75 76  2  0  0  0
 75146  1  0  0  0
 76 77  1  0  0  0
 76147  1  0  0  0
 77 78  2  0  0  0
 77148  1  0  0  0
 78 79  1  0  0  0
 79149  1  0  0  0
 79150  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL438279

>  <PubChem CID>
10463866

>  <Formula>
C56H71N15O8

>  <Molecular Weight>
1082.281000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CC7=CC=CC=C7N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2CN[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CC7=CC=CC=C7N

>  <InChI Std. ID>
InChI=1S/C56H71N15O8/c1-32(2)49(55(78)66-33(3)51(74)69-47(25-39-28-60-31-64-39)56(79)71-20-12-16-40(71)29-62-44(50(58)73)21-35-13-6-5-7-14-35)70-52(75)34(4)65-53(76)45(22-37-26-61-43-19-11-9-17-41(37)43)68-54(77)46(24-38-27-59-30-63-38)67-48(72)23-36-15-8-10-18-42(36)57/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,61-62H,12,16,20-25,29,57H2,1-4H3,(H2,58,73)(H,59,63)(H,60,64)(H,65,76)(H,66,78)(H,67,72)(H,68,77)(H,69,74)(H,70,75)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1

>  <InChI Key>
AURTUBUPDMMPRJ-HNHGRBGCSA-N

