
 CHEMBL264534

162164  0  0  0  0  0  0  0  0999 V2000
   14.5332    3.9973    8.6535 C   0  0  0  0  0
   13.8358    3.4872    7.4023 C   0  0  0  0  0
   14.3105    2.0898    6.9346 C   0  0  0  0  0
   14.2944    1.0570    8.0712 C   0  0  0  0  0
   13.5182    1.5936    5.6930 C   0  0  0  0  0
   11.9996    1.4934    5.9811 C   0  0  0  0  0
   11.5335    1.2203    7.0846 O   0  0  0  0  0
   11.1869    1.5988    4.8751 N   0  0  0  0  0
    9.7456    1.4152    5.0312 C   0  0  0  0  0
    9.0496    1.8046    3.7300 C   0  0  0  0  0
    7.5326    1.5745    3.7323 C   0  0  0  0  0
    6.7957    2.5509    4.6479 C   0  0  0  0  0
    7.0201    1.6790    2.3049 C   0  0  0  0  0
    9.4612   -0.0501    5.3767 C   0  0  0  0  0
    9.9204   -1.0340    4.8167 O   0  0  0  0  0
    8.6029   -0.1854    6.4104 O   0  0  0  0  0
   13.7852    2.4665    4.5363 N   0  0  0  0  0
   14.1169    2.0167    3.2765 C   0  0  0  0  0
   14.2166    0.8272    2.9877 O   0  0  0  0  0
   14.3538    3.1378    2.2468 C   0  0  0  0  0
   15.8636    3.3342    2.0006 C   0  0  0  0  0
   16.6131    3.9558    3.1592 C   0  0  0  0  0
   17.3475    3.1565    4.0484 C   0  0  0  0  0
   18.0522    3.7330    5.1098 C   0  0  0  0  0
   18.0224    5.1121    5.2830 C   0  0  0  0  0
   17.3011    5.9205    4.4134 C   0  0  0  0  0
   16.5957    5.3450    3.3536 C   0  0  0  0  0
   18.6974    5.7168    6.3017 O   0  0  0  0  0
   13.6581    2.8122    0.9891 N   0  0  0  0  0
   13.1577    3.8172    0.1951 C   0  0  0  0  0
   13.2063    4.9940    0.5648 O   0  0  0  0  0
   12.7993    3.4921   -1.2754 C   0  0  0  0  0
   14.1148    3.5668   -2.0870 C   0  0  0  0  0
   14.1083    2.3302   -2.9795 C   0  0  0  0  0
   13.2995    1.3344   -2.1687 C   0  0  0  0  0
   12.2379    2.1732   -1.6295 N   0  0  0  0  0
   10.9472    1.8886   -2.0946 C   0  0  0  0  0
   10.6638    0.7316   -2.4377 O   0  0  0  0  0
    9.8980    3.0276   -2.3049 C   0  0  0  0  0
   10.3222    3.9486   -3.4701 C   0  0  0  0  0
    9.4048    5.1621   -3.7097 C   0  0  0  0  0
    8.0676    4.8537   -4.3922 C   0  0  0  0  0
    8.3287    4.0153   -5.5563 N   0  0  0  0  0
    7.4018    3.2772   -6.0329 C   0  0  0  0  0
    6.1242    3.1112   -5.6375 N   0  0  0  0  0
    7.6780    2.4740   -7.0805 N   0  0  0  0  0
    8.6083    2.4133   -2.6674 N   0  0  0  0  0
    7.6060    2.1170   -1.7758 C   0  0  0  0  0
    7.7294    2.2986   -0.5708 O   0  0  0  0  0
    6.2982    1.5699   -2.4208 C   0  0  0  0  0
    6.4526    0.1315   -2.9478 C   0  0  0  0  0
    5.1629   -0.3681   -3.6293 C   0  0  0  0  0
    5.2729   -1.7842   -4.1963 C   0  0  0  0  0
    5.4721   -2.7271   -3.1004 N   0  0  0  0  0
    5.4788   -3.9773   -3.3703 C   0  0  0  0  0
    5.3225   -4.6137   -4.5521 N   0  0  0  0  0
    5.6604   -4.8814   -2.3845 N   0  0  0  0  0
    5.1700    1.6449   -1.4866 N   0  0  0  0  0
    4.4230    2.7959   -1.3519 C   0  0  0  0  0
    4.7137    3.8218   -1.9704 O   0  0  0  0  0
    3.0837    2.6720   -0.5560 C   0  0  0  0  0
    3.1049    1.6970    0.6247 C   0  0  0  0  0
    3.6473    2.5678    1.7475 C   0  0  0  0  0
    2.9398    3.8870    1.5303 C   0  0  0  0  0
    2.7102    3.9417    0.0979 N   0  0  0  0  0
    2.1535    5.0735   -0.4490 C   0  0  0  0  0
    1.9214    6.0658    0.2551 O   0  0  0  0  0
    1.7091    5.0637   -1.9213 C   0  0  0  0  0
    0.2868    4.4901   -2.0077 C   0  0  0  0  0
   -0.2504    4.4784   -3.4406 C   0  0  0  0  0
   -1.6715    3.9174   -3.5042 C   0  0  0  0  0
   -2.2076    3.9663   -4.9338 C   0  0  0  0  0
   -3.5650    3.4375   -4.9849 N   0  0  0  0  0
    1.7261    6.4622   -2.3438 N   0  0  0  0  0
    2.3459    6.8834   -3.4920 C   0  0  0  0  0
    2.8100    6.1302   -4.3412 O   0  0  0  0  0
    2.3310    8.3784   -3.6551 C   0  0  0  0  0
   14.2460    5.0371    8.8408 H   0  0  0  0  0
   15.6205    3.9570    8.5438 H   0  0  0  0  0
   14.2447    3.4145    9.5336 H   0  0  0  0  0
   14.0112    4.2147    6.6015 H   0  0  0  0  0
   12.7563    3.4884    7.5911 H   0  0  0  0  0
   15.3597    2.1896    6.6236 H   0  0  0  0  0
   13.3692    1.0971    8.6543 H   0  0  0  0  0
   15.1197    1.2392    8.7673 H   0  0  0  0  0
   14.4127    0.0387    7.6866 H   0  0  0  0  0
   13.8502    0.5808    5.4329 H   0  0  0  0  0
   11.6112    1.3762    3.9811 H   0  0  0  0  0
    9.4175    2.0526    5.8607 H   0  0  0  0  0
    9.4964    1.2221    2.9120 H   0  0  0  0  0
    9.2672    2.8565    3.4978 H   0  0  0  0  0
    7.3116    0.5551    4.0667 H   0  0  0  0  0
    5.7109    2.4378    4.5466 H   0  0  0  0  0
    7.0484    3.5904    4.4116 H   0  0  0  0  0
    7.0484    2.3721    5.6976 H   0  0  0  0  0
    7.0055    2.7190    1.9615 H   0  0  0  0  0
    6.0150    1.2583    2.2436 H   0  0  0  0  0
    7.6422    1.0939    1.6213 H   0  0  0  0  0
    8.6066   -1.1461    6.5984 H   0  0  0  0  0
   13.5380    3.4435    4.6416 H   0  0  0  0  0
   13.9246    4.0675    2.6389 H   0  0  0  0  0
   16.0163    3.9771    1.1225 H   0  0  0  0  0
   16.3332    2.3772    1.7358 H   0  0  0  0  0
   17.3839    2.0766    3.9168 H   0  0  0  0  0
   18.6183    3.0945    5.7809 H   0  0  0  0  0
   17.2950    6.9980    4.5552 H   0  0  0  0  0
   16.0461    5.9926    2.6727 H   0  0  0  0  0
   19.1655    5.0365    6.8130 H   0  0  0  0  0
   13.6159    1.8427    0.6901 H   0  0  0  0  0
   12.1071    4.2826   -1.5572 H   0  0  0  0  0
   15.0003    3.5429   -1.4400 H   0  0  0  0  0
   14.1715    4.4861   -2.6789 H   0  0  0  0  0
   13.5908    2.5620   -3.9195 H   0  0  0  0  0
   15.1115    1.9703   -3.2223 H   0  0  0  0  0
   12.9449    0.5085   -2.7916 H   0  0  0  0  0
   13.8842    0.9290   -1.3374 H   0  0  0  0  0
    9.7861    3.5798   -1.3658 H   0  0  0  0  0
   10.4185    3.3552   -4.3882 H   0  0  0  0  0
   11.3255    4.3483   -3.3175 H   0  0  0  0  0
    9.9527    5.8639   -4.3527 H   0  0  0  0  0
    9.2235    5.6894   -2.7654 H   0  0  0  0  0
    7.6104    5.7960   -4.7176 H   0  0  0  0  0
    7.3814    4.3938   -3.6756 H   0  0  0  0  0
    5.7776    3.8448   -5.0210 H   0  0  0  0  0
    5.4892    3.0070   -6.4212 H   0  0  0  0  0
    8.6745    2.4978   -7.2845 H   0  0  0  0  0
    7.3617    1.5239   -6.9406 H   0  0  0  0  0
    8.5173    2.0949   -3.6265 H   0  0  0  0  0
    6.0639    2.2280   -3.2604 H   0  0  0  0  0
    6.7157   -0.5357   -2.1178 H   0  0  0  0  0
    7.2809    0.0819   -3.6650 H   0  0  0  0  0
    4.9029    0.3146   -4.4475 H   0  0  0  0  0
    4.3294   -0.3446   -2.9166 H   0  0  0  0  0
    6.1024   -1.8347   -4.9104 H   0  0  0  0  0
    4.3407   -2.0127   -4.7287 H   0  0  0  0  0
    5.4183   -4.0200   -5.3651 H   0  0  0  0  0
    5.9188   -5.4303   -4.6273 H   0  0  0  0  0
    5.6264   -4.4227   -1.4793 H   0  0  0  0  0
    4.9986   -5.6462   -2.4273 H   0  0  0  0  0
    5.2301    1.0119   -0.7021 H   0  0  0  0  0
    2.3163    2.3836   -1.2819 H   0  0  0  0  0
    3.6829    0.7832    0.4800 H   0  0  0  0  0
    2.0780    1.3937    0.8683 H   0  0  0  0  0
    3.4892    2.1475    2.7435 H   0  0  0  0  0
    4.7141    2.7348    1.5959 H   0  0  0  0  0
    1.9677    3.9069    2.0345 H   0  0  0  0  0
    3.5345    4.7426    1.8643 H   0  0  0  0  0
    2.3975    4.4836   -2.5368 H   0  0  0  0  0
   -0.3891    5.0794   -1.3732 H   0  0  0  0  0
    0.2699    3.4702   -1.6052 H   0  0  0  0  0
    0.4132    3.8795   -4.0758 H   0  0  0  0  0
   -0.2561    5.4969   -3.8455 H   0  0  0  0  0
   -2.3258    4.5007   -2.8435 H   0  0  0  0  0
   -1.6755    2.8846   -3.1343 H   0  0  0  0  0
   -1.5636    3.3820   -5.6001 H   0  0  0  0  0
   -2.2136    4.9995   -5.2979 H   0  0  0  0  0
   -3.5656    2.4632   -4.6873 H   0  0  0  0  0
   -3.8902    3.4422   -5.9509 H   0  0  0  0  0
    1.5166    7.1381   -1.6142 H   0  0  0  0  0
    1.3401    8.6927   -3.9942 H   0  0  0  0  0
    3.0795    8.6741   -4.3948 H   0  0  0  0  0
    2.5678    8.8723   -2.7083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  2 82  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 83  1  0  0  0
  4 84  1  0  0  0
  4 85  1  0  0  0
  4 86  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 87  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 88  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 89  1  0  0  0
 10 11  1  0  0  0
 10 90  1  0  0  0
 10 91  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 92  1  0  0  0
 12 93  1  0  0  0
 12 94  1  0  0  0
 12 95  1  0  0  0
 13 96  1  0  0  0
 13 97  1  0  0  0
 13 98  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 99  1  0  0  0
 17 18  1  0  0  0
 17100  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20101  1  0  0  0
 21 22  1  0  0  0
 21102  1  0  0  0
 21103  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23104  1  0  0  0
 24 25  2  0  0  0
 24105  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26106  1  0  0  0
 27107  1  0  0  0
 28108  1  0  0  0
 29 30  1  0  0  0
 29109  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32110  1  0  0  0
 33 34  1  0  0  0
 33111  1  0  0  0
 33112  1  0  0  0
 34 35  1  0  0  0
 34113  1  0  0  0
 34114  1  0  0  0
 35 36  1  0  0  0
 35115  1  0  0  0
 35116  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39117  1  0  0  0
 40 41  1  0  0  0
 40118  1  0  0  0
 40119  1  0  0  0
 41 42  1  0  0  0
 41120  1  0  0  0
 41121  1  0  0  0
 42 43  1  0  0  0
 42122  1  0  0  0
 42123  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45124  1  0  0  0
 45125  1  0  0  0
 46126  1  0  0  0
 46127  1  0  0  0
 47 48  1  0  0  0
 47128  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 58  1  0  0  0
 50 51  1  0  0  0
 50129  1  0  0  0
 51 52  1  0  0  0
 51130  1  0  0  0
 51131  1  0  0  0
 52 53  1  0  0  0
 52132  1  0  0  0
 52133  1  0  0  0
 53 54  1  0  0  0
 53134  1  0  0  0
 53135  1  0  0  0
 54 55  2  0  0  0
 55 57  1  0  0  0
 55 56  1  0  0  0
 56136  1  0  0  0
 56137  1  0  0  0
 57138  1  0  0  0
 57139  1  0  0  0
 58 59  1  0  0  0
 58140  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 65  1  0  0  0
 61 62  1  0  0  0
 61141  1  0  0  0
 62 63  1  0  0  0
 62142  1  0  0  0
 62143  1  0  0  0
 63 64  1  0  0  0
 63144  1  0  0  0
 63145  1  0  0  0
 64 65  1  0  0  0
 64146  1  0  0  0
 64147  1  0  0  0
 65 66  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 74  1  0  0  0
 68 69  1  0  0  0
 68148  1  0  0  0
 69 70  1  0  0  0
 69149  1  0  0  0
 69150  1  0  0  0
 70 71  1  0  0  0
 70151  1  0  0  0
 70152  1  0  0  0
 71 72  1  0  0  0
 71153  1  0  0  0
 71154  1  0  0  0
 72 73  1  0  0  0
 72155  1  0  0  0
 72156  1  0  0  0
 73157  1  0  0  0
 73158  1  0  0  0
 74 75  1  0  0  0
 74159  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77160  1  0  0  0
 77161  1  0  0  0
 77162  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264534

>  <PubChem CID>
44385061

>  <Formula>
C51H85N15O11

>  <Molecular Weight>
1084.335000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H85N15O11/c1-6-30(4)41(46(73)63-38(49(76)77)27-29(2)3)64-43(70)37(28-32-18-20-33(68)21-19-32)62-45(72)40-17-12-26-66(40)48(75)36(15-10-24-58-51(55)56)61-42(69)34(14-9-23-57-50(53)54)60-44(71)39-16-11-25-65(39)47(74)35(59-31(5)67)13-7-8-22-52/h18-21,29-30,34-41,68H,6-17,22-28,52H2,1-5H3,(H,59,67)(H,60,71)(H,61,69)(H,62,72)(H,63,73)(H,64,70)(H,76,77)(H4,53,54,57)(H4,55,56,58)/t30-,34+,35+,36+,37+,38+,39+,40+,41+/m1/s1

>  <InChI Key>
OYCOXIWUNFSKDJ-MNBFHEIESA-N

