
 CHEMBL262647

146151  0  0  0  0  0  0  0  0999 V2000
    2.8856   -1.0706   -2.0987 C   0  0  0  0  0
    3.7948    0.1312   -2.4008 C   0  0  0  0  0
    3.3958    0.7129   -3.7604 C   0  0  0  0  0
    3.7284    1.1547   -1.2446 C   0  0  0  0  0
    4.5570    0.6993   -0.0122 C   0  0  0  0  0
    5.0442   -0.4177    0.1131 O   0  0  0  0  0
    4.5600    1.6269    1.0074 N   0  0  0  0  0
    5.1296    1.3510    2.3349 C   0  0  0  0  0
    6.5543    1.9182    2.4248 C   0  0  0  0  0
    7.3712    1.2614    3.4932 C   0  0  0  0  0
    7.6631    1.7714    4.7422 C   0  0  0  0  0
    8.4404    0.8599    5.4054 N   0  0  0  0  0
    8.6711   -0.2397    4.6125 C   0  0  0  0  0
    9.4068   -1.4029    4.8704 C   0  0  0  0  0
    9.4582   -2.3738    3.8654 C   0  0  0  0  0
    8.7977   -2.1874    2.6536 C   0  0  0  0  0
    8.0686   -1.0178    2.4117 C   0  0  0  0  0
    8.0048   -0.0208    3.4073 C   0  0  0  0  0
    4.1592    2.0467    3.2989 C   0  0  0  0  0
    4.2652    3.2511    3.5599 O   0  0  0  0  0
    2.9896    1.4590    3.6927 N   0  0  0  0  0
    2.5967    0.0425    3.8581 C   0  0  0  0  0
    2.8734   -0.9001    2.6823 C   0  0  0  0  0
    1.9016   -2.0412    2.6207 C   0  0  0  0  0
    2.1498   -3.3423    3.0064 C   0  0  0  0  0
    1.0106   -4.0732    2.8106 N   0  0  0  0  0
    0.0182   -3.2775    2.2874 C   0  0  0  0  0
   -1.2968   -3.5945    1.9283 C   0  0  0  0  0
   -2.0929   -2.5672    1.4126 C   0  0  0  0  0
   -1.5916   -1.2765    1.2630 C   0  0  0  0  0
   -0.2741   -0.9768    1.6278 C   0  0  0  0  0
    0.5496   -1.9952    2.1511 C   0  0  0  0  0
    3.2246   -0.4334    5.1718 C   0  0  0  0  0
    4.4128   -0.7731    5.2218 O   0  0  0  0  0
    2.5872   -0.2785    6.3712 N   0  0  0  0  0
    1.1593   -0.2832    6.7544 C   0  0  0  0  0
    0.2397    0.6785    5.9961 C   0  0  0  0  0
   -1.0019    1.0991    6.7956 C   0  0  0  0  0
   -1.8577    2.0832    5.9912 C   0  0  0  0  0
   -3.1556    2.4226    6.7217 C   0  0  0  0  0
   -3.9417    3.3628    5.9322 N   0  0  0  0  0
    0.6330   -1.7235    6.7515 C   0  0  0  0  0
    1.0264   -2.6507    6.0640 O   0  0  0  0  0
   -0.3613   -1.9217    7.6421 O   0  0  0  0  0
    4.2277    2.4879   -1.6036 N   0  0  0  0  0
    3.6554    3.6629   -1.9536 C   0  0  0  0  0
    4.4602    4.5950   -2.1011 O   0  0  0  0  0
    2.1608    3.8728   -2.3160 C   0  0  0  0  0
    1.1067    3.0351   -1.5744 C   0  0  0  0  0
   -0.3000    3.4691   -1.8870 C   0  0  0  0  0
   -1.1528    4.1537   -1.0429 C   0  0  0  0  0
   -2.2974    4.4473   -1.7354 N   0  0  0  0  0
   -2.2222    3.9472   -3.0139 C   0  0  0  0  0
   -3.1427    4.0237   -4.0661 C   0  0  0  0  0
   -2.7952    3.4205   -5.2779 C   0  0  0  0  0
   -1.5771    2.7637   -5.4277 C   0  0  0  0  0
   -0.6669    2.6998   -4.3663 C   0  0  0  0  0
   -0.9891    3.3069   -3.1341 C   0  0  0  0  0
    1.8769    5.3060   -2.0930 N   0  0  0  0  0
    2.0199    6.4361   -2.8157 C   0  0  0  0  0
    1.5674    7.4496   -2.2605 O   0  0  0  0  0
    2.7644    6.5688   -4.1767 C   0  0  0  0  0
    2.7702    5.3603   -5.1168 C   0  0  0  0  0
    3.4602    5.6464   -6.4586 C   0  0  0  0  0
    3.6474    4.3720   -7.2856 C   0  0  0  0  0
    4.4001    4.6723   -8.5830 C   0  0  0  0  0
    4.6575    3.4518   -9.3368 N   0  0  0  0  0
    2.1103    7.7049   -4.8576 N   0  0  0  0  0
    2.3908    9.0413   -4.8160 C   0  0  0  0  0
    1.4850    9.8136   -5.1491 O   0  0  0  0  0
    3.8091    9.5774   -4.5293 C   0  0  0  0  0
    4.3030    9.3149   -3.1137 C   0  0  0  0  0
    5.2283   10.4037   -2.6570 C   0  0  0  0  0
    6.4489   10.3473   -2.6032 O   0  0  0  0  0
    4.5811   11.5146   -2.2581 O   0  0  0  0  0
    4.7395    9.0836   -5.5701 N   0  0  0  0  0
    3.1539   -1.5589   -1.1572 H   0  0  0  0  0
    2.9607   -1.8236   -2.8908 H   0  0  0  0  0
    1.8361   -0.7629   -2.0269 H   0  0  0  0  0
    4.8243   -0.2376   -2.4958 H   0  0  0  0  0
    4.0736    1.5150   -4.0680 H   0  0  0  0  0
    2.3763    1.1068   -3.7431 H   0  0  0  0  0
    3.4388   -0.0594   -4.5363 H   0  0  0  0  0
    2.7083    1.2406   -0.8750 H   0  0  0  0  0
    4.2444    2.5735    0.8212 H   0  0  0  0  0
    5.1527    0.2785    2.5139 H   0  0  0  0  0
    6.5446    3.0042    2.5802 H   0  0  0  0  0
    7.0723    1.7655    1.4680 H   0  0  0  0  0
    7.3818    2.7035    5.2145 H   0  0  0  0  0
    8.7963    0.9715    6.3440 H   0  0  0  0  0
    9.9169   -1.5541    5.8156 H   0  0  0  0  0
   10.0180   -3.2903    4.0352 H   0  0  0  0  0
    8.8423   -2.9570    1.8873 H   0  0  0  0  0
    7.5499   -0.8886    1.4655 H   0  0  0  0  0
    2.4960    2.0986    4.3038 H   0  0  0  0  0
    1.5197    0.0913    3.9718 H   0  0  0  0  0
    3.8851   -1.3164    2.7224 H   0  0  0  0  0
    2.7746   -0.3506    1.7416 H   0  0  0  0  0
    3.0380   -3.8047    3.4186 H   0  0  0  0  0
    0.9092   -5.0557    3.0235 H   0  0  0  0  0
   -1.6887   -4.6001    2.0399 H   0  0  0  0  0
   -3.1183   -2.7827    1.1201 H   0  0  0  0  0
   -2.2275   -0.4944    0.8552 H   0  0  0  0  0
    0.1054    0.0325    1.5041 H   0  0  0  0  0
    3.2055   -0.6199    7.0996 H   0  0  0  0  0
    1.1960    0.0275    7.8074 H   0  0  0  0  0
   -0.1209    0.2091    5.0743 H   0  0  0  0  0
    0.7945    1.5837    5.7267 H   0  0  0  0  0
   -0.6987    1.5618    7.7422 H   0  0  0  0  0
   -1.6058    0.2189    7.0393 H   0  0  0  0  0
   -2.0906    1.6485    5.0108 H   0  0  0  0  0
   -1.2820    2.9995    5.8080 H   0  0  0  0  0
   -2.9348    2.8683    7.6972 H   0  0  0  0  0
   -3.7430    1.5141    6.8936 H   0  0  0  0  0
   -4.1975    2.9373    5.0421 H   0  0  0  0  0
   -4.8186    3.5590    6.4145 H   0  0  0  0  0
   -0.5862   -2.8708    7.5344 H   0  0  0  0  0
    5.2361    2.5983   -1.5258 H   0  0  0  0  0
    2.0579    3.6609   -3.3789 H   0  0  0  0  0
    1.2772    3.0819   -0.4916 H   0  0  0  0  0
    1.1754    1.9865   -1.8754 H   0  0  0  0  0
   -1.0324    4.4923   -0.0220 H   0  0  0  0  0
   -3.0798    4.9755   -1.3730 H   0  0  0  0  0
   -4.0921    4.5377   -3.9543 H   0  0  0  0  0
   -3.4878    3.4663   -6.1155 H   0  0  0  0  0
   -1.3292    2.2980   -6.3785 H   0  0  0  0  0
    0.2778    2.1847   -4.5032 H   0  0  0  0  0
    1.4313    5.5298   -1.2101 H   0  0  0  0  0
    3.7965    6.8266   -3.9416 H   0  0  0  0  0
    1.7479    5.0055   -5.2956 H   0  0  0  0  0
    3.3321    4.5485   -4.6493 H   0  0  0  0  0
    4.4462    6.0848   -6.2695 H   0  0  0  0  0
    2.8800    6.3750   -7.0364 H   0  0  0  0  0
    2.6688    3.9306   -7.5112 H   0  0  0  0  0
    4.2075    3.6350   -6.6963 H   0  0  0  0  0
    5.3563    5.1593   -8.3644 H   0  0  0  0  0
    3.8192    5.3619   -9.2054 H   0  0  0  0  0
    5.2288    2.8176   -8.7815 H   0  0  0  0  0
    3.7817    2.9634   -9.5177 H   0  0  0  0  0
    1.1146    7.5843   -5.0112 H   0  0  0  0  0
    3.7389   10.6627   -4.6806 H   0  0  0  0  0
    4.8480    8.3702   -3.0210 H   0  0  0  0  0
    3.4740    9.2634   -2.3999 H   0  0  0  0  0
    5.3064   12.1154   -1.9821 H   0  0  0  0  0
    4.3560    9.3390   -6.4824 H   0  0  0  0  0
    4.7610    8.0683   -5.5519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 80  1  0  0  0
  3 81  1  0  0  0
  3 82  1  0  0  0
  3 83  1  0  0  0
  4 45  1  0  0  0
  4  5  1  0  0  0
  4 84  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 85  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 86  1  0  0  0
  9 10  1  0  0  0
  9 87  1  0  0  0
  9 88  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 89  1  0  0  0
 12 13  1  0  0  0
 12 90  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 91  1  0  0  0
 15 16  2  0  0  0
 15 92  1  0  0  0
 16 17  1  0  0  0
 16 93  1  0  0  0
 17 18  2  0  0  0
 17 94  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 95  1  0  0  0
 22 33  1  0  0  0
 22 23  1  0  0  0
 22 96  1  0  0  0
 23 24  1  0  0  0
 23 97  1  0  0  0
 23 98  1  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 99  1  0  0  0
 26 27  1  0  0  0
 26100  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 29 30  2  0  0  0
 29102  1  0  0  0
 30 31  1  0  0  0
 30103  1  0  0  0
 31 32  2  0  0  0
 31104  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35105  1  0  0  0
 36 42  1  0  0  0
 36 37  1  0  0  0
 36106  1  0  0  0
 37 38  1  0  0  0
 37107  1  0  0  0
 37108  1  0  0  0
 38 39  1  0  0  0
 38109  1  0  0  0
 38110  1  0  0  0
 39 40  1  0  0  0
 39111  1  0  0  0
 39112  1  0  0  0
 40 41  1  0  0  0
 40113  1  0  0  0
 40114  1  0  0  0
 41115  1  0  0  0
 41116  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44117  1  0  0  0
 45 46  1  0  0  0
 45118  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
 48119  1  0  0  0
 49 50  1  0  0  0
 49120  1  0  0  0
 49121  1  0  0  0
 50 58  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51122  1  0  0  0
 52 53  1  0  0  0
 52123  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54124  1  0  0  0
 55 56  2  0  0  0
 55125  1  0  0  0
 56 57  1  0  0  0
 56126  1  0  0  0
 57 58  2  0  0  0
 57127  1  0  0  0
 59 60  1  0  0  0
 59128  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 68  1  0  0  0
 62 63  1  0  0  0
 62129  1  0  0  0
 63 64  1  0  0  0
 63130  1  0  0  0
 63131  1  0  0  0
 64 65  1  0  0  0
 64132  1  0  0  0
 64133  1  0  0  0
 65 66  1  0  0  0
 65134  1  0  0  0
 65135  1  0  0  0
 66 67  1  0  0  0
 66136  1  0  0  0
 66137  1  0  0  0
 67138  1  0  0  0
 67139  1  0  0  0
 68 69  1  0  0  0
 68140  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 76  1  0  0  0
 71 72  1  0  0  0
 71141  1  0  0  0
 72 73  1  0  0  0
 72142  1  0  0  0
 72143  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75144  1  0  0  0
 76145  1  0  0  0
 76146  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262647

>  <PubChem CID>
44324699

>  <Formula>
C54H70N12O10

>  <Molecular Weight>
1047.228000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C54H70N12O10/c1-30(2)47(66-52(73)45(25-33-29-60-40-18-8-5-15-36(33)40)63-49(70)41(19-9-11-21-55)61-48(69)37(57)26-46(67)68)53(74)65-44(24-32-28-59-39-17-7-4-14-35(32)39)51(72)64-43(23-31-27-58-38-16-6-3-13-34(31)38)50(71)62-42(54(75)76)20-10-12-22-56/h3-8,13-18,27-30,37,41-45,47,58-60H,9-12,19-26,55-57H2,1-2H3,(H,61,69)(H,62,71)(H,63,70)(H,64,72)(H,65,74)(H,66,73)(H,67,68)(H,75,76)/t37-,41-,42-,43+,44+,45+,47-/m0/s1

>  <InChI Key>
NSDZFLXBNKXMCV-ZWQYVBCNSA-N

